Materials id 29197 / La3Br6N / Pbca (61)

Phonon band structure

../../_images/mp-29197-band.png

Phonon DOS

../../_images/mp-29197-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-29197-tprops.png

POSCAR.yaml

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

lattice:
- [    11.1014978400000004,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    11.7304797799999996,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    17.0450346999999987 ] # c
points:
- symbol: N  # 1
  coordinates: [  0.5482872700000000,  0.0910553000000000,  0.9400586900000000 ]
  mass: 14.006700
- symbol: N  # 2
  coordinates: [  0.0482872700000000,  0.4089447000000000,  0.0599413100000000 ]
  mass: 14.006700
- symbol: N  # 3
  coordinates: [  0.4517127300000000,  0.5910553000000000,  0.5599413100000000 ]
  mass: 14.006700
- symbol: N  # 4
  coordinates: [  0.9517127300000000,  0.9089447000000000,  0.4400586900000000 ]
  mass: 14.006700
- symbol: N  # 5
  coordinates: [  0.4517127300000000,  0.9089447000000000,  0.0599413100000000 ]
  mass: 14.006700
- symbol: N  # 6
  coordinates: [  0.9517127300000000,  0.5910553000000000,  0.9400586900000000 ]
  mass: 14.006700
- symbol: N  # 7
  coordinates: [  0.5482872700000000,  0.4089447000000000,  0.4400586900000000 ]
  mass: 14.006700
- symbol: N  # 8
  coordinates: [  0.0482872700000000,  0.0910553000000000,  0.5599413100000000 ]
  mass: 14.006700
- symbol: Br # 9
  coordinates: [  0.2566786300000000,  0.7829120200000000,  0.4533822300000000 ]
  mass: 79.904000
- symbol: Br # 10
  coordinates: [  0.7566786300000000,  0.7170879800000000,  0.5466177700000000 ]
  mass: 79.904000
- symbol: Br # 11
  coordinates: [  0.7433213700000000,  0.2829120200000000,  0.0466177700000000 ]
  mass: 79.904000
- symbol: Br # 12
  coordinates: [  0.2433213700000000,  0.2170879800000000,  0.9533822300000000 ]
  mass: 79.904000
- symbol: Br # 13
  coordinates: [  0.7433213700000000,  0.2170879800000000,  0.5466177700000000 ]
  mass: 79.904000
- symbol: Br # 14
  coordinates: [  0.2433213700000000,  0.2829120200000000,  0.4533822300000000 ]
  mass: 79.904000
- symbol: Br # 15
  coordinates: [  0.2566786300000000,  0.7170879800000000,  0.9533822300000000 ]
  mass: 79.904000
- symbol: Br # 16
  coordinates: [  0.7566786300000000,  0.7829120200000000,  0.0466177700000000 ]
  mass: 79.904000
- symbol: Br # 17
  coordinates: [  0.3696649400000000,  0.0626542300000000,  0.3382625700000000 ]
  mass: 79.904000
- symbol: Br # 18
  coordinates: [  0.8696649400000001,  0.4373457700000000,  0.6617374300000000 ]
  mass: 79.904000
- symbol: Br # 19
  coordinates: [  0.6303350599999999,  0.5626542300000000,  0.1617374300000000 ]
  mass: 79.904000
- symbol: Br # 20
  coordinates: [  0.1303350600000000,  0.9373457700000000,  0.8382625700000000 ]
  mass: 79.904000
- symbol: Br # 21
  coordinates: [  0.6303350599999999,  0.9373457700000000,  0.6617374300000000 ]
  mass: 79.904000
- symbol: Br # 22
  coordinates: [  0.1303350600000000,  0.5626542300000000,  0.3382625700000000 ]
  mass: 79.904000
- symbol: Br # 23
  coordinates: [  0.3696649400000000,  0.4373457700000000,  0.8382625700000000 ]
  mass: 79.904000
- symbol: Br # 24
  coordinates: [  0.8696649400000001,  0.0626542300000000,  0.1617374300000000 ]
  mass: 79.904000
- symbol: Br # 25
  coordinates: [  0.1046490500000000,  0.9147979700000000,  0.2743403300000000 ]
  mass: 79.904000
- symbol: Br # 26
  coordinates: [  0.6046490500000000,  0.5852020300000000,  0.7256596700000000 ]
  mass: 79.904000
- symbol: Br # 27
  coordinates: [  0.8953509500000000,  0.4147979700000000,  0.2256596700000000 ]
  mass: 79.904000
- symbol: Br # 28
  coordinates: [  0.3953509500000000,  0.0852020300000000,  0.7743403300000000 ]
  mass: 79.904000
- symbol: Br # 29
  coordinates: [  0.8953509500000000,  0.0852020300000000,  0.7256596700000000 ]
  mass: 79.904000
- symbol: Br # 30
  coordinates: [  0.3953509500000000,  0.4147979700000000,  0.2743403300000000 ]
  mass: 79.904000
- symbol: Br # 31
  coordinates: [  0.1046490500000000,  0.5852020300000000,  0.7743403300000000 ]
  mass: 79.904000
- symbol: Br # 32
  coordinates: [  0.6046490500000000,  0.9147979700000000,  0.2256596700000000 ]
  mass: 79.904000
- symbol: Br # 33
  coordinates: [  0.6405155100000000,  0.9691194800000000,  0.4456486800000000 ]
  mass: 79.904000
- symbol: Br # 34
  coordinates: [  0.1405155100000000,  0.5308805200000000,  0.5543513200000000 ]
  mass: 79.904000
- symbol: Br # 35
  coordinates: [  0.3594844900000000,  0.4691194800000000,  0.0543513200000000 ]
  mass: 79.904000
- symbol: Br # 36
  coordinates: [  0.8594844900000000,  0.0308805200000000,  0.9456486800000000 ]
  mass: 79.904000
- symbol: Br # 37
  coordinates: [  0.3594844900000000,  0.0308805200000000,  0.5543513200000000 ]
  mass: 79.904000
- symbol: Br # 38
  coordinates: [  0.8594844900000000,  0.4691194800000000,  0.4456486800000000 ]
  mass: 79.904000
- symbol: Br # 39
  coordinates: [  0.6405155100000000,  0.5308805200000000,  0.9456486800000000 ]
  mass: 79.904000
- symbol: Br # 40
  coordinates: [  0.1405155100000000,  0.9691194800000000,  0.0543513200000000 ]
  mass: 79.904000
- symbol: Br # 41
  coordinates: [  0.1657708600000000,  0.2120259600000000,  0.1898358400000000 ]
  mass: 79.904000
- symbol: Br # 42
  coordinates: [  0.6657708600000000,  0.2879740400000000,  0.8101641600000000 ]
  mass: 79.904000
- symbol: Br # 43
  coordinates: [  0.8342291400000000,  0.7120259600000000,  0.3101641600000000 ]
  mass: 79.904000
- symbol: Br # 44
  coordinates: [  0.3342291400000000,  0.7879740400000000,  0.6898358400000000 ]
  mass: 79.904000
- symbol: Br # 45
  coordinates: [  0.8342291400000000,  0.7879740400000000,  0.8101641600000000 ]
  mass: 79.904000
- symbol: Br # 46
  coordinates: [  0.3342291400000000,  0.7120259600000000,  0.1898358400000000 ]
  mass: 79.904000
- symbol: Br # 47
  coordinates: [  0.1657708600000000,  0.2879740400000000,  0.6898358400000000 ]
  mass: 79.904000
- symbol: Br # 48
  coordinates: [  0.6657708600000000,  0.2120259600000000,  0.3101641600000000 ]
  mass: 79.904000
- symbol: Br # 49
  coordinates: [  0.5344308700000000,  0.6877943700000000,  0.3761589900000000 ]
  mass: 79.904000
- symbol: Br # 50
  coordinates: [  0.0344308700000000,  0.8122056300000000,  0.6238410100000000 ]
  mass: 79.904000
- symbol: Br # 51
  coordinates: [  0.4655691300000000,  0.1877943700000000,  0.1238410100000000 ]
  mass: 79.904000
- symbol: Br # 52
  coordinates: [  0.9655691300000000,  0.3122056300000000,  0.8761589900000000 ]
  mass: 79.904000
- symbol: Br # 53
  coordinates: [  0.4655691300000000,  0.3122056300000000,  0.6238410100000000 ]
  mass: 79.904000
- symbol: Br # 54
  coordinates: [  0.9655691300000000,  0.1877943700000000,  0.3761589900000000 ]
  mass: 79.904000
- symbol: Br # 55
  coordinates: [  0.5344308700000000,  0.8122056300000000,  0.8761589900000000 ]
  mass: 79.904000
- symbol: Br # 56
  coordinates: [  0.0344308700000000,  0.6877943700000000,  0.1238410100000000 ]
  mass: 79.904000
- symbol: La # 57
  coordinates: [  0.1374639000000000,  0.0202942100000000,  0.4409747700000000 ]
  mass: 138.905470
- symbol: La # 58
  coordinates: [  0.6374639000000000,  0.4797057900000000,  0.5590252300000000 ]
  mass: 138.905470
- symbol: La # 59
  coordinates: [  0.8625361000000000,  0.5202942100000000,  0.0590252300000000 ]
  mass: 138.905470
- symbol: La # 60
  coordinates: [  0.3625361000000000,  0.9797057900000000,  0.9409747700000000 ]
  mass: 138.905470
- symbol: La # 61
  coordinates: [  0.8625361000000000,  0.9797057900000000,  0.5590252300000000 ]
  mass: 138.905470
- symbol: La # 62
  coordinates: [  0.3625361000000000,  0.5202942100000000,  0.4409747700000000 ]
  mass: 138.905470
- symbol: La # 63
  coordinates: [  0.1374639000000000,  0.4797057900000000,  0.9409747700000000 ]
  mass: 138.905470
- symbol: La # 64
  coordinates: [  0.6374639000000000,  0.0202942100000000,  0.0590252300000000 ]
  mass: 138.905470
- symbol: La # 65
  coordinates: [  0.3459683500000000,  0.9627395100000000,  0.1730644400000000 ]
  mass: 138.905470
- symbol: La # 66
  coordinates: [  0.8459683500000000,  0.5372604900000000,  0.8269355600000000 ]
  mass: 138.905470
- symbol: La # 67
  coordinates: [  0.6540316500000000,  0.4627395100000000,  0.3269355600000000 ]
  mass: 138.905470
- symbol: La # 68
  coordinates: [  0.1540316500000000,  0.0372604900000000,  0.6730644400000000 ]
  mass: 138.905470
- symbol: La # 69
  coordinates: [  0.6540316500000000,  0.0372604900000000,  0.8269355600000000 ]
  mass: 138.905470
- symbol: La # 70
  coordinates: [  0.1540316500000000,  0.4627395100000000,  0.1730644400000000 ]
  mass: 138.905470
- symbol: La # 71
  coordinates: [  0.3459683500000000,  0.5372604900000000,  0.6730644400000000 ]
  mass: 138.905470
- symbol: La # 72
  coordinates: [  0.8459683500000000,  0.9627395100000000,  0.3269355600000000 ]
  mass: 138.905470
- symbol: La # 73
  coordinates: [  0.0100720200000000,  0.2185828900000000,  0.0497682200000000 ]
  mass: 138.905470
- symbol: La # 74
  coordinates: [  0.5100720200000000,  0.2814171100000000,  0.9502317800000000 ]
  mass: 138.905470
- symbol: La # 75
  coordinates: [  0.9899279800000000,  0.7185828900000000,  0.4502317800000000 ]
  mass: 138.905470
- symbol: La # 76
  coordinates: [  0.4899279800000000,  0.7814171100000000,  0.5497682200000000 ]
  mass: 138.905470
- symbol: La # 77
  coordinates: [  0.9899279800000000,  0.7814171100000000,  0.9502317800000000 ]
  mass: 138.905470
- symbol: La # 78
  coordinates: [  0.4899279800000000,  0.7185828900000000,  0.0497682200000000 ]
  mass: 138.905470
- symbol: La # 79
  coordinates: [  0.0100720200000000,  0.2814171100000000,  0.5497682200000000 ]
  mass: 138.905470
- symbol: La # 80
  coordinates: [  0.5100720200000000,  0.2185828900000000,  0.4502317800000000 ]
  mass: 138.905470
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

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