Materials id 568060 / Na4Ge2Te5 / P2_1/c (14)

Phonon band structure

../../_images/mp-568060-band.png

Phonon DOS

../../_images/mp-568060-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-568060-tprops.png

POSCAR.yaml

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

lattice:
- [    13.8863162199999994,     0.0000000000000000,    -0.1011748600000000 ] # a
- [     0.0000000000000000,    12.8651856900000006,     0.0000000000000000 ] # b
- [    -0.8165526300000000,     0.0000000000000000,    14.9019572199999999 ] # c
points:
- symbol: Na # 1
  coordinates: [  0.4058646000000000,  0.6218119600000001,  0.0545279500000000 ]
  mass: 22.989769
- symbol: Na # 2
  coordinates: [  0.9198226400000000,  0.1338272500000000,  0.5674458100000001 ]
  mass: 22.989769
- symbol: Na # 3
  coordinates: [  0.5131044200000000,  0.1580643600000000,  0.7357134200000000 ]
  mass: 22.989769
- symbol: Na # 4
  coordinates: [  0.2128437900000000,  0.6426201400000000,  0.6533614300000000 ]
  mass: 22.989769
- symbol: Na # 5
  coordinates: [  0.8820450100000000,  0.6332722500000000,  0.5405530200000001 ]
  mass: 22.989769
- symbol: Na # 6
  coordinates: [  0.0046318400000000,  0.5839851600000000,  0.2702942500000000 ]
  mass: 22.989769
- symbol: Na # 7
  coordinates: [  0.2128437900000000,  0.8573798600000000,  0.1533614300000000 ]
  mass: 22.989769
- symbol: Na # 8
  coordinates: [  0.9198226400000000,  0.3661727500000000,  0.0674458100000000 ]
  mass: 22.989769
- symbol: Na # 9
  coordinates: [  0.6000490200000000,  0.6232961100000000,  0.4461041500000000 ]
  mass: 22.989769
- symbol: Na # 10
  coordinates: [  0.3020074700000000,  0.0951863000000000,  0.3603889600000000 ]
  mass: 22.989769
- symbol: Na # 11
  coordinates: [  0.7871562100000000,  0.3573798600000000,  0.3466385700000000 ]
  mass: 22.989769
- symbol: Na # 12
  coordinates: [  0.1179549900000000,  0.1332722500000000,  0.9594469799999999 ]
  mass: 22.989769
- symbol: Na # 13
  coordinates: [  0.6979925300000001,  0.5951862999999999,  0.1396110400000000 ]
  mass: 22.989769
- symbol: Na # 14
  coordinates: [  0.5131044200000000,  0.3419356400000000,  0.2357134200000000 ]
  mass: 22.989769
- symbol: Na # 15
  coordinates: [  0.8820450100000000,  0.8667277500000000,  0.0405530200000000 ]
  mass: 22.989769
- symbol: Na # 16
  coordinates: [  0.5941354000000000,  0.3781880400000000,  0.9454720500000000 ]
  mass: 22.989769
- symbol: Na # 17
  coordinates: [  0.6979925300000001,  0.9048137000000001,  0.6396110400000000 ]
  mass: 22.989769
- symbol: Na # 18
  coordinates: [  0.0801773600000000,  0.6338272500000000,  0.9325541899999999 ]
  mass: 22.989769
- symbol: Na # 19
  coordinates: [  0.7871562100000000,  0.1426201400000000,  0.8466385700000000 ]
  mass: 22.989769
- symbol: Na # 20
  coordinates: [  0.3020074700000000,  0.4048137000000000,  0.8603889600000000 ]
  mass: 22.989769
- symbol: Na # 21
  coordinates: [  0.4868955800000000,  0.8419356400000000,  0.2642865800000000 ]
  mass: 22.989769
- symbol: Na # 22
  coordinates: [  0.5941354000000000,  0.1218119600000000,  0.4454720500000000 ]
  mass: 22.989769
- symbol: Na # 23
  coordinates: [  0.4868955800000000,  0.6580643600000000,  0.7642865800000000 ]
  mass: 22.989769
- symbol: Na # 24
  coordinates: [  0.0046318400000000,  0.9160148400000000,  0.7702942500000000 ]
  mass: 22.989769
- symbol: Na # 25
  coordinates: [  0.3999509800000000,  0.3767038900000000,  0.5538958500000000 ]
  mass: 22.989769
- symbol: Na # 26
  coordinates: [  0.4058646000000000,  0.8781880399999999,  0.5545279500000000 ]
  mass: 22.989769
- symbol: Na # 27
  coordinates: [  0.9953681599999999,  0.0839851600000000,  0.2297057500000000 ]
  mass: 22.989769
- symbol: Na # 28
  coordinates: [  0.6000490200000000,  0.8767038900000000,  0.9461041500000000 ]
  mass: 22.989769
- symbol: Na # 29
  coordinates: [  0.9953681599999999,  0.4160148400000000,  0.7297057500000000 ]
  mass: 22.989769
- symbol: Na # 30
  coordinates: [  0.0801773600000000,  0.8661727500000000,  0.4325541900000000 ]
  mass: 22.989769
- symbol: Na # 31
  coordinates: [  0.3999509800000000,  0.1232961100000000,  0.0538958500000000 ]
  mass: 22.989769
- symbol: Na # 32
  coordinates: [  0.1179549900000000,  0.3667277500000000,  0.4594469800000000 ]
  mass: 22.989769
- symbol: Ge # 33
  coordinates: [  0.1776938300000000,  0.3018423100000000,  0.2127069300000000 ]
  mass: 72.640000
- symbol: Ge # 34
  coordinates: [  0.2788669300000000,  0.6635237700000000,  0.4190860800000000 ]
  mass: 72.640000
- symbol: Ge # 35
  coordinates: [  0.2788669300000000,  0.8364762300000000,  0.9190860800000000 ]
  mass: 72.640000
- symbol: Ge # 36
  coordinates: [  0.7816118000000000,  0.5901748100000000,  0.9155668200000000 ]
  mass: 72.640000
- symbol: Ge # 37
  coordinates: [  0.3267372100000000,  0.5584510800000000,  0.2908782600000000 ]
  mass: 72.640000
- symbol: Ge # 38
  coordinates: [  0.6732627900000000,  0.4415489200000000,  0.7091217399999999 ]
  mass: 72.640000
- symbol: Ge # 39
  coordinates: [  0.6732627900000000,  0.0584510800000000,  0.2091217400000000 ]
  mass: 72.640000
- symbol: Ge # 40
  coordinates: [  0.8223061699999999,  0.6981576900000001,  0.7872930700000000 ]
  mass: 72.640000
- symbol: Ge # 41
  coordinates: [  0.8223061699999999,  0.8018423099999999,  0.2872930700000000 ]
  mass: 72.640000
- symbol: Ge # 42
  coordinates: [  0.7211330700000000,  0.1635237700000000,  0.0809139200000000 ]
  mass: 72.640000
- symbol: Ge # 43
  coordinates: [  0.2183882000000000,  0.4098251900000000,  0.0844331800000000 ]
  mass: 72.640000
- symbol: Ge # 44
  coordinates: [  0.7816118000000000,  0.9098251900000000,  0.4155668200000000 ]
  mass: 72.640000
- symbol: Ge # 45
  coordinates: [  0.3267372100000000,  0.9415489200000000,  0.7908782600000001 ]
  mass: 72.640000
- symbol: Ge # 46
  coordinates: [  0.2183882000000000,  0.0901748100000000,  0.5844331800000000 ]
  mass: 72.640000
- symbol: Ge # 47
  coordinates: [  0.1776938300000000,  0.1981576900000000,  0.7127069300000000 ]
  mass: 72.640000
- symbol: Ge # 48
  coordinates: [  0.7211330700000000,  0.3364762300000000,  0.5809139200000000 ]
  mass: 72.640000
- symbol: Te # 49
  coordinates: [  0.2887024200000000,  0.6502368800000000,  0.8559384400000000 ]
  mass: 127.600000
- symbol: Te # 50
  coordinates: [  0.4987071900000000,  0.4051141200000000,  0.7442973700000000 ]
  mass: 127.600000
- symbol: Te # 51
  coordinates: [  0.8011812200000000,  0.0968247400000000,  0.3438167300000000 ]
  mass: 127.600000
- symbol: Te # 52
  coordinates: [  0.5959094300000000,  0.1270438500000000,  0.9508960100000000 ]
  mass: 127.600000
- symbol: Te # 53
  coordinates: [  0.8915006900000000,  0.1139570000000000,  0.0374303500000000 ]
  mass: 127.600000
- symbol: Te # 54
  coordinates: [  0.1084993100000000,  0.6139570000000000,  0.4625696500000000 ]
  mass: 127.600000
- symbol: Te # 55
  coordinates: [  0.9922156400000000,  0.6657198100000000,  0.7368250500000000 ]
  mass: 127.600000
- symbol: Te # 56
  coordinates: [  0.3116949900000000,  0.3607009900000000,  0.3376356700000000 ]
  mass: 127.600000
- symbol: Te # 57
  coordinates: [  0.2083027700000000,  0.1138685900000000,  0.1640598900000000 ]
  mass: 127.600000
- symbol: Te # 58
  coordinates: [  0.1988187800000000,  0.9031752600000000,  0.6561832700000000 ]
  mass: 127.600000
- symbol: Te # 59
  coordinates: [  0.6883050100000000,  0.8607009900000000,  0.1623643300000000 ]
  mass: 127.600000
- symbol: Te # 60
  coordinates: [  0.5012928100000000,  0.5948858800000000,  0.2557026300000000 ]
  mass: 127.600000
- symbol: Te # 61
  coordinates: [  0.4987071900000000,  0.0948858800000000,  0.2442973700000000 ]
  mass: 127.600000
- symbol: Te # 62
  coordinates: [  0.0077843600000000,  0.3342801900000000,  0.2631749500000000 ]
  mass: 127.600000
- symbol: Te # 63
  coordinates: [  0.8989709299999999,  0.6218161200000000,  0.0511769700000000 ]
  mass: 127.600000
- symbol: Te # 64
  coordinates: [  0.3116949900000000,  0.1392990100000000,  0.8376356700000001 ]
  mass: 127.600000
- symbol: Te # 65
  coordinates: [  0.7112975800000000,  0.3497631200000000,  0.1440615600000000 ]
  mass: 127.600000
- symbol: Te # 66
  coordinates: [  0.5012928100000000,  0.9051141200000000,  0.7557026300000000 ]
  mass: 127.600000
- symbol: Te # 67
  coordinates: [  0.1010290700000000,  0.1218161200000000,  0.4488230300000000 ]
  mass: 127.600000
- symbol: Te # 68
  coordinates: [  0.1010290700000000,  0.3781838800000000,  0.9488230300000000 ]
  mass: 127.600000
- symbol: Te # 69
  coordinates: [  0.6883050100000000,  0.6392990100000000,  0.6623643299999999 ]
  mass: 127.600000
- symbol: Te # 70
  coordinates: [  0.9922156400000000,  0.8342801900000000,  0.2368250500000000 ]
  mass: 127.600000
- symbol: Te # 71
  coordinates: [  0.1084993100000000,  0.8860430000000000,  0.9625696500000001 ]
  mass: 127.600000
- symbol: Te # 72
  coordinates: [  0.7916972300000000,  0.8861314100000000,  0.8359401100000000 ]
  mass: 127.600000
- symbol: Te # 73
  coordinates: [  0.0077843600000000,  0.1657198100000000,  0.7631749500000000 ]
  mass: 127.600000
- symbol: Te # 74
  coordinates: [  0.2887024200000000,  0.8497631200000000,  0.3559384400000000 ]
  mass: 127.600000
- symbol: Te # 75
  coordinates: [  0.4040905700000000,  0.6270438500000000,  0.5491039900000000 ]
  mass: 127.600000
- symbol: Te # 76
  coordinates: [  0.2083027700000000,  0.3861314100000000,  0.6640598900000000 ]
  mass: 127.600000
- symbol: Te # 77
  coordinates: [  0.3939056400000000,  0.3717106500000000,  0.0520292500000000 ]
  mass: 127.600000
- symbol: Te # 78
  coordinates: [  0.4040905700000000,  0.8729561500000000,  0.0491039900000000 ]
  mass: 127.600000
- symbol: Te # 79
  coordinates: [  0.6060943600000001,  0.6282893500000000,  0.9479707500000000 ]
  mass: 127.600000
- symbol: Te # 80
  coordinates: [  0.3939056400000000,  0.1282893500000000,  0.5520292500000000 ]
  mass: 127.600000
- symbol: Te # 81
  coordinates: [  0.7112975800000000,  0.1502368800000000,  0.6440615600000000 ]
  mass: 127.600000
- symbol: Te # 82
  coordinates: [  0.8989709299999999,  0.8781838800000000,  0.5511769700000000 ]
  mass: 127.600000
- symbol: Te # 83
  coordinates: [  0.7916972300000000,  0.6138685900000000,  0.3359401100000000 ]
  mass: 127.600000
- symbol: Te # 84
  coordinates: [  0.8915006900000000,  0.3860430000000000,  0.5374303499999999 ]
  mass: 127.600000
- symbol: Te # 85
  coordinates: [  0.6060943600000001,  0.8717106500000000,  0.4479707500000000 ]
  mass: 127.600000
- symbol: Te # 86
  coordinates: [  0.8011812200000000,  0.4031752600000000,  0.8438167300000000 ]
  mass: 127.600000
- symbol: Te # 87
  coordinates: [  0.1988187800000000,  0.5968247400000000,  0.1561832700000000 ]
  mass: 127.600000
- symbol: Te # 88
  coordinates: [  0.5959094300000000,  0.3729561500000000,  0.4508960100000000 ]
  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