Materials id 569337 / Na4Si2Te5 / P2_1/c (14)

Phonon band structure

../../_images/mp-569337-band.png

Phonon DOS

../../_images/mp-569337-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-569337-tprops.png

POSCAR.yaml

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.

lattice:
- [    13.9320837300000004,     0.0000000000000000,    -0.0612609500000000 ] # a
- [     0.0000000000000000,    12.7731393999999998,     0.0000000000000000 ] # b
- [    -0.6026741000000000,     0.0000000000000000,    14.7464758400000004 ] # c
points:
- symbol: Na # 1
  coordinates: [  0.6935568100000000,  0.9085176900000000,  0.6387909300000000 ]
  mass: 22.989769
- symbol: Na # 2
  coordinates: [  0.4047636900000000,  0.8755043300000001,  0.5511285100000000 ]
  mass: 22.989769
- symbol: Na # 3
  coordinates: [  0.3064431900000000,  0.0914823100000000,  0.3612090700000000 ]
  mass: 22.989769
- symbol: Na # 4
  coordinates: [  0.5952363100000000,  0.1244956700000000,  0.4488714900000000 ]
  mass: 22.989769
- symbol: Na # 5
  coordinates: [  0.9955611800000000,  0.0900404300000000,  0.2325325400000000 ]
  mass: 22.989769
- symbol: Na # 6
  coordinates: [  0.4016686900000000,  0.1247087500000000,  0.0547473800000000 ]
  mass: 22.989769
- symbol: Na # 7
  coordinates: [  0.9208197700000000,  0.3647493400000000,  0.0681552500000000 ]
  mass: 22.989769
- symbol: Na # 8
  coordinates: [  0.3064431900000000,  0.4085176900000000,  0.8612090700000000 ]
  mass: 22.989769
- symbol: Na # 9
  coordinates: [  0.1164803900000000,  0.3652470700000000,  0.4636024600000000 ]
  mass: 22.989769
- symbol: Na # 10
  coordinates: [  0.0044388200000000,  0.5900404299999999,  0.2674674600000000 ]
  mass: 22.989769
- symbol: Na # 11
  coordinates: [  0.0791802300000000,  0.8647493400000000,  0.4318447500000000 ]
  mass: 22.989769
- symbol: Na # 12
  coordinates: [  0.6935568100000000,  0.5914823100000000,  0.1387909300000000 ]
  mass: 22.989769
- symbol: Na # 13
  coordinates: [  0.8835196100000000,  0.6347529300000000,  0.5363975400000000 ]
  mass: 22.989769
- symbol: Na # 14
  coordinates: [  0.5983313099999999,  0.8752912500000000,  0.9452526200000000 ]
  mass: 22.989769
- symbol: Na # 15
  coordinates: [  0.1164803900000000,  0.1347529300000000,  0.9636024600000000 ]
  mass: 22.989769
- symbol: Na # 16
  coordinates: [  0.5140096500000000,  0.1569209100000000,  0.7388609700000000 ]
  mass: 22.989769
- symbol: Na # 17
  coordinates: [  0.7923230100000000,  0.1413455500000000,  0.8476437300000000 ]
  mass: 22.989769
- symbol: Na # 18
  coordinates: [  0.4016686900000000,  0.3752912500000000,  0.5547473800000000 ]
  mass: 22.989769
- symbol: Na # 19
  coordinates: [  0.2076769900000000,  0.8586544500000000,  0.1523562700000000 ]
  mass: 22.989769
- symbol: Na # 20
  coordinates: [  0.5983313099999999,  0.6247087500000000,  0.4452526200000000 ]
  mass: 22.989769
- symbol: Na # 21
  coordinates: [  0.4859903500000000,  0.8430790900000000,  0.2611390300000000 ]
  mass: 22.989769
- symbol: Na # 22
  coordinates: [  0.0791802300000000,  0.6352506600000000,  0.9318447500000000 ]
  mass: 22.989769
- symbol: Na # 23
  coordinates: [  0.9955611800000000,  0.4099595700000000,  0.7325325400000000 ]
  mass: 22.989769
- symbol: Na # 24
  coordinates: [  0.5140096500000000,  0.3430790900000000,  0.2388609700000000 ]
  mass: 22.989769
- symbol: Na # 25
  coordinates: [  0.5952363100000000,  0.3755043300000000,  0.9488714900000000 ]
  mass: 22.989769
- symbol: Na # 26
  coordinates: [  0.2076769900000000,  0.6413455500000000,  0.6523562700000000 ]
  mass: 22.989769
- symbol: Na # 27
  coordinates: [  0.4047636900000000,  0.6244956699999999,  0.0511285100000000 ]
  mass: 22.989769
- symbol: Na # 28
  coordinates: [  0.0044388200000000,  0.9099595700000001,  0.7674674600000000 ]
  mass: 22.989769
- symbol: Na # 29
  coordinates: [  0.7923230100000000,  0.3586544500000000,  0.3476437300000000 ]
  mass: 22.989769
- symbol: Na # 30
  coordinates: [  0.9208197700000000,  0.1352506600000000,  0.5681552500000000 ]
  mass: 22.989769
- symbol: Na # 31
  coordinates: [  0.8835196100000000,  0.8652470700000000,  0.0363975400000000 ]
  mass: 22.989769
- symbol: Na # 32
  coordinates: [  0.4859903500000000,  0.6569209100000000,  0.7611390300000000 ]
  mass: 22.989769
- symbol: Si # 33
  coordinates: [  0.2223014500000000,  0.4089178600000000,  0.0896020900000000 ]
  mass: 28.085500
- symbol: Si # 34
  coordinates: [  0.2780800900000000,  0.6604146800000000,  0.4150170400000000 ]
  mass: 28.085500
- symbol: Si # 35
  coordinates: [  0.3250150900000000,  0.9418556700000000,  0.7918600300000000 ]
  mass: 28.085500
- symbol: Si # 36
  coordinates: [  0.1800384500000000,  0.1943729200000000,  0.7131271900000000 ]
  mass: 28.085500
- symbol: Si # 37
  coordinates: [  0.8199615500000000,  0.6943729199999999,  0.7868728100000000 ]
  mass: 28.085500
- symbol: Si # 38
  coordinates: [  0.7776985500000000,  0.5910821400000000,  0.9103979100000000 ]
  mass: 28.085500
- symbol: Si # 39
  coordinates: [  0.2223014500000000,  0.0910821400000000,  0.5896020900000000 ]
  mass: 28.085500
- symbol: Si # 40
  coordinates: [  0.7776985500000000,  0.9089178600000000,  0.4103979100000000 ]
  mass: 28.085500
- symbol: Si # 41
  coordinates: [  0.7219199100000000,  0.3395853200000000,  0.5849829600000001 ]
  mass: 28.085500
- symbol: Si # 42
  coordinates: [  0.2780800900000000,  0.8395853200000000,  0.9150170399999999 ]
  mass: 28.085500
- symbol: Si # 43
  coordinates: [  0.8199615500000000,  0.8056270800000001,  0.2868728100000000 ]
  mass: 28.085500
- symbol: Si # 44
  coordinates: [  0.6749849100000000,  0.4418556700000000,  0.7081399700000000 ]
  mass: 28.085500
- symbol: Si # 45
  coordinates: [  0.6749849100000000,  0.0581443300000000,  0.2081399700000000 ]
  mass: 28.085500
- symbol: Si # 46
  coordinates: [  0.3250150900000000,  0.5581443300000000,  0.2918600300000000 ]
  mass: 28.085500
- symbol: Si # 47
  coordinates: [  0.7219199100000000,  0.1604146800000000,  0.0849829600000000 ]
  mass: 28.085500
- symbol: Si # 48
  coordinates: [  0.1800384500000000,  0.3056270800000000,  0.2131271900000000 ]
  mass: 28.085500
- symbol: Te # 49
  coordinates: [  0.3972674300000000,  0.8749181300000000,  0.0431849900000000 ]
  mass: 127.600000
- symbol: Te # 50
  coordinates: [  0.2095936300000000,  0.3795737100000000,  0.6681483600000000 ]
  mass: 127.600000
- symbol: Te # 51
  coordinates: [  0.3972674300000000,  0.6250818700000000,  0.5431849900000000 ]
  mass: 127.600000
- symbol: Te # 52
  coordinates: [  0.5059218100000000,  0.4049490600000000,  0.7443745100000000 ]
  mass: 127.600000
- symbol: Te # 53
  coordinates: [  0.6924715200000000,  0.6357058300000000,  0.6638619000000000 ]
  mass: 127.600000
- symbol: Te # 54
  coordinates: [  0.2041885900000000,  0.5932190200000000,  0.1587705200000000 ]
  mass: 127.600000
- symbol: Te # 55
  coordinates: [  0.7904063700000000,  0.8795737100000000,  0.8318516400000000 ]
  mass: 127.600000
- symbol: Te # 56
  coordinates: [  0.0149928500000000,  0.1605915400000000,  0.7632022000000001 ]
  mass: 127.600000
- symbol: Te # 57
  coordinates: [  0.9850071500000001,  0.8394084600000000,  0.2367978000000000 ]
  mass: 127.600000
- symbol: Te # 58
  coordinates: [  0.6075730600000000,  0.8733467400000000,  0.4453193100000000 ]
  mass: 127.600000
- symbol: Te # 59
  coordinates: [  0.7958114100000000,  0.4067809800000000,  0.8412294800000000 ]
  mass: 127.600000
- symbol: Te # 60
  coordinates: [  0.6027325700000000,  0.3749181300000000,  0.4568150100000000 ]
  mass: 127.600000
- symbol: Te # 61
  coordinates: [  0.1118190600000000,  0.8859753200000000,  0.9589004500000000 ]
  mass: 127.600000
- symbol: Te # 62
  coordinates: [  0.6027325700000000,  0.1250818700000000,  0.9568150100000000 ]
  mass: 127.600000
- symbol: Te # 63
  coordinates: [  0.7129190200000000,  0.3436220500000000,  0.1459377600000000 ]
  mass: 127.600000
- symbol: Te # 64
  coordinates: [  0.3075284800000000,  0.3642941700000000,  0.3361381000000000 ]
  mass: 127.600000
- symbol: Te # 65
  coordinates: [  0.1090597300000000,  0.1174888500000000,  0.4571328800000000 ]
  mass: 127.600000
- symbol: Te # 66
  coordinates: [  0.1118190600000000,  0.6140246800000000,  0.4589004500000000 ]
  mass: 127.600000
- symbol: Te # 67
  coordinates: [  0.4940781900000000,  0.5950509400000000,  0.2556254900000000 ]
  mass: 127.600000
- symbol: Te # 68
  coordinates: [  0.7129190200000000,  0.1563779500000000,  0.6459377600000000 ]
  mass: 127.600000
- symbol: Te # 69
  coordinates: [  0.8909402700000000,  0.6174888500000000,  0.0428671200000000 ]
  mass: 127.600000
- symbol: Te # 70
  coordinates: [  0.8881809400000000,  0.1140246800000000,  0.0410995500000000 ]
  mass: 127.600000
- symbol: Te # 71
  coordinates: [  0.1090597300000000,  0.3825111500000000,  0.9571328800000000 ]
  mass: 127.600000
- symbol: Te # 72
  coordinates: [  0.0149928500000000,  0.3394084600000000,  0.2632022000000000 ]
  mass: 127.600000
- symbol: Te # 73
  coordinates: [  0.2041885900000000,  0.9067809800000000,  0.6587705200000000 ]
  mass: 127.600000
- symbol: Te # 74
  coordinates: [  0.6924715200000000,  0.8642941700000000,  0.1638619000000000 ]
  mass: 127.600000
- symbol: Te # 75
  coordinates: [  0.7904063700000000,  0.6204262900000000,  0.3318516400000000 ]
  mass: 127.600000
- symbol: Te # 76
  coordinates: [  0.6075730600000000,  0.6266532600000000,  0.9453193100000000 ]
  mass: 127.600000
- symbol: Te # 77
  coordinates: [  0.4940781900000000,  0.9049490600000000,  0.7556254900000000 ]
  mass: 127.600000
- symbol: Te # 78
  coordinates: [  0.2870809800000000,  0.6563779500000000,  0.8540622400000000 ]
  mass: 127.600000
- symbol: Te # 79
  coordinates: [  0.3924269400000000,  0.1266532600000000,  0.5546806900000000 ]
  mass: 127.600000
- symbol: Te # 80
  coordinates: [  0.3924269400000000,  0.3733467400000000,  0.0546806900000000 ]
  mass: 127.600000
- symbol: Te # 81
  coordinates: [  0.8881809400000000,  0.3859753200000000,  0.5410995500000000 ]
  mass: 127.600000
- symbol: Te # 82
  coordinates: [  0.8909402700000000,  0.8825111500000000,  0.5428671200000000 ]
  mass: 127.600000
- symbol: Te # 83
  coordinates: [  0.5059218100000000,  0.0950509400000000,  0.2443745100000000 ]
  mass: 127.600000
- symbol: Te # 84
  coordinates: [  0.3075284800000000,  0.1357058300000000,  0.8361381000000000 ]
  mass: 127.600000
- symbol: Te # 85
  coordinates: [  0.2095936300000000,  0.1204262900000000,  0.1681483600000000 ]
  mass: 127.600000
- symbol: Te # 86
  coordinates: [  0.9850071500000001,  0.6605915400000000,  0.7367977999999999 ]
  mass: 127.600000
- symbol: Te # 87
  coordinates: [  0.2870809800000000,  0.8436220500000000,  0.3540622400000000 ]
  mass: 127.600000
- symbol: Te # 88
  coordinates: [  0.7958114100000000,  0.0932190200000000,  0.3412294800000000 ]
  mass: 127.600000
poscar_order:
- 1
- 2
- 3
- 4
- 5
- 6
- 7
- 8
- 9
- 10
- 11
- 12
- 13
- 14
- 15
- 16
- 17
- 18
- 19
- 20
- 21
- 22
- 23
- 24
- 25
- 26
- 27
- 28
- 29
- 30
- 31
- 32
- 33
- 34
- 35
- 36
- 37
- 38
- 39
- 40
- 41
- 42
- 43
- 44
- 45
- 46
- 47
- 48
- 49
- 50
- 51
- 52
- 53
- 54
- 55
- 56
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72
- 73
- 74
- 75
- 76
- 77
- 78
- 79
- 80
- 81
- 82
- 83
- 84
- 85
- 86
- 87
- 88

Citation

The initial crystal structure used to perform phonon calculation is obtained from the Materials Project. The phonon band structure paths are determined using SeeK-path. More details about how to obtain the crystal structure, how to determine the band structure paths, and those citations are found at References and citations.

License

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.

license