Materials id 554821 / Tb(IO3)3 / P2_1/c (14)

Phonon band structure

../../_images/mp-554821-band.png

Phonon DOS

../../_images/mp-554821-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-554821-tprops.png

POSCAR.yaml

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

lattice:
- [     8.6333447799999998,     0.0000000000000000,     0.0146742600000000 ] # a
- [     0.0000000000000000,     5.7793683700000003,     0.0000000000000000 ] # b
- [    -6.8440613099999998,     0.0000000000000000,    14.7580981100000006 ] # c
points:
- symbol: Tb # 1
  coordinates: [  0.1400932600000000,  0.2265030100000000,  0.0992194900000000 ]
  mass: 158.925350
- symbol: Tb # 2
  coordinates: [  0.1400932600000000,  0.2734969900000000,  0.5992194900000000 ]
  mass: 158.925350
- symbol: Tb # 3
  coordinates: [  0.8599067400000000,  0.7265030099999999,  0.4007805100000000 ]
  mass: 158.925350
- symbol: Tb # 4
  coordinates: [  0.8599067400000000,  0.7734969900000001,  0.9007805100000000 ]
  mass: 158.925350
- symbol: I  # 5
  coordinates: [  0.6393802800000000,  0.3491589900000000,  0.4771663600000000 ]
  mass: 126.904470
- symbol: I  # 6
  coordinates: [  0.9260924300000000,  0.8145300900000000,  0.6498961400000000 ]
  mass: 126.904470
- symbol: I  # 7
  coordinates: [  0.0739075700000000,  0.1854699100000000,  0.3501038600000000 ]
  mass: 126.904470
- symbol: I  # 8
  coordinates: [  0.0739075700000000,  0.3145300900000000,  0.8501038600000000 ]
  mass: 126.904470
- symbol: I  # 9
  coordinates: [  0.5822011600000000,  0.0981891200000000,  0.7024687300000000 ]
  mass: 126.904470
- symbol: I  # 10
  coordinates: [  0.4177988400000000,  0.9018108800000000,  0.2975312700000000 ]
  mass: 126.904470
- symbol: I  # 11
  coordinates: [  0.9260924300000000,  0.6854699100000000,  0.1498961400000000 ]
  mass: 126.904470
- symbol: I  # 12
  coordinates: [  0.4177988400000000,  0.5981891200000000,  0.7975312700000000 ]
  mass: 126.904470
- symbol: I  # 13
  coordinates: [  0.3606197200000000,  0.6508410100000001,  0.5228336400000000 ]
  mass: 126.904470
- symbol: I  # 14
  coordinates: [  0.6393802800000000,  0.1508410100000000,  0.9771663600000000 ]
  mass: 126.904470
- symbol: I  # 15
  coordinates: [  0.5822011600000000,  0.4018108800000000,  0.2024687300000000 ]
  mass: 126.904470
- symbol: I  # 16
  coordinates: [  0.3606197200000000,  0.8491589899999999,  0.0228336400000000 ]
  mass: 126.904470
- symbol: O  # 17
  coordinates: [  0.6657667100000000,  0.0914012300000000,  0.6150980900000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.0978175500000000,  0.4116174700000000,  0.9622436200000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.5989123300000000,  0.9679643200000000,  0.8772189100000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.5989123300000000,  0.5320356800000000,  0.3772189100000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.1043319100000000,  0.8918037900000000,  0.1731314500000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.8956680900000000,  0.1081962100000000,  0.8268685500000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.0606841300000000,  0.0679070100000000,  0.7021740700000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.4010876700000000,  0.0320356800000000,  0.1227810900000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.3342332900000000,  0.5914012300000000,  0.8849019100000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.3342332900000000,  0.9085987700000000,  0.3849019100000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.3601090900000000,  0.0894297300000000,  0.9445710600000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.8956680900000000,  0.3918037900000000,  0.3268685500000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.1291551100000000,  0.5933955800000000,  0.4887619000000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.6398909100000000,  0.5894297300000000,  0.5554289400000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.9021824500000000,  0.9116174700000000,  0.5377563800000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.9393158700000001,  0.5679070100000000,  0.7978259300000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.9393158700000001,  0.9320929900000000,  0.2978259300000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.1043319100000000,  0.6081962100000000,  0.6731314500000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.3601090900000000,  0.4105702700000000,  0.4445710600000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.3620609200000000,  0.5032775900000001,  0.1322042000000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.4010876700000000,  0.4679643200000000,  0.6227810900000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.6398909100000000,  0.9105702700000000,  0.0554289400000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.6379390800000000,  0.0032775900000000,  0.3677958000000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.6657667100000000,  0.4085987700000000,  0.1150980900000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.3446498500000000,  0.1935683100000000,  0.2551161300000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.8708448900000000,  0.4066044200000000,  0.5112381000000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.0606841300000000,  0.4320929900000000,  0.2021740700000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.0978175500000000,  0.0883825300000000,  0.4622436200000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.1291551100000000,  0.9066044200000000,  0.9887619000000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.8708448900000000,  0.0933955800000000,  0.0112381000000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.6553501500000000,  0.6935683100000000,  0.2448838700000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.6553501500000000,  0.8064316900000000,  0.7448838700000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.6379390800000000,  0.4967224100000000,  0.8677958000000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.9021824500000000,  0.5883825300000000,  0.0377563800000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.3620609200000000,  0.9967224099999999,  0.6322042000000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.3446498500000000,  0.3064316900000000,  0.7551161300000000 ]
  mass: 15.999400
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

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