Materials id 3118 / Mg3TeO6 / bdt

Phonon band structure

../../_images/mp-3118-band.png

Phonon DOS

../../_images/mp-3118-dos.png

Thermal properties at constant volume

../../_images/mp-3118-tprops.png

POSCAR.yaml

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

lattice:
- [     8.6218573700000007,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -4.3109286800000000,     7.4667475100000003,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    10.3671890900000001 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.1606422400000000,  0.9743130700000000,  0.3837096100000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.8136708200000000,  0.8393577600000000,  0.3837096100000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.0256869300000000,  0.1863291800000000,  0.3837096100000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.8393577600000000,  0.0256869300000000,  0.6162903900000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.1863291800000000,  0.1606422400000000,  0.6162903900000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.9743130700000000,  0.8136708200000000,  0.6162903900000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.5073203700000000,  0.6378080600000000,  0.5674999900000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.1304876800000000,  0.4926796300000000,  0.5674999900000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.6378080600000000,  0.1304876800000000,  0.4325000100000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.8695123200000000,  0.5073203700000000,  0.4325000100000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.4926796300000000,  0.3621919400000000,  0.4325000100000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.3621919400000000,  0.8695123200000000,  0.5674999900000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.8273089100000000,  0.3076464000000000,  0.7170429500000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.4803374900000000,  0.1726910900000000,  0.7170429500000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.6923536000000000,  0.5196625100000000,  0.7170429500000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.5060244200000000,  0.3590202700000000,  0.9496237199999999 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.8529958399999999,  0.4939755800000000,  0.9496237199999999 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.6409797300000000,  0.1470041600000000,  0.9496237199999999 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.1739870400000000,  0.9711413900000000,  0.9008333200000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.7971543500000000,  0.8260129600000000,  0.9008333200000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.3044747200000000,  0.4638210200000000,  0.7658333500000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.5361789800000000,  0.8406536999999999,  0.7658333500000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.1593463000000000,  0.6955252800000000,  0.7658333500000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.0288586100000000,  0.2028456500000000,  0.9008333200000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.4939755800000000,  0.6409797300000000,  0.0503762800000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.1470041600000000,  0.5060244200000000,  0.0503762800000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.3590202700000000,  0.8529958399999999,  0.0503762800000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.1726910900000000,  0.6923536000000000,  0.2829570500000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.5196625100000000,  0.8273089100000000,  0.2829570500000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.3076464000000000,  0.4803374900000000,  0.2829570500000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.8406536999999999,  0.3044747200000000,  0.2341666500000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.4638210200000000,  0.1593463000000000,  0.2341666500000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.9711413900000000,  0.7971543500000000,  0.0991666800000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.2028456500000000,  0.1739870400000000,  0.0991666800000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.8260129600000000,  0.0288586100000000,  0.0991666800000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.6955252800000000,  0.5361789800000000,  0.2341666500000000 ]
  mass: 15.999400
- symbol: Mg # 37
  coordinates: [  0.0406066900000000,  0.2651860300000000,  0.7110075200000000 ]
  mass: 24.305000
- symbol: Mg # 38
  coordinates: [  0.7348139700000000,  0.7754206600000000,  0.7110075200000000 ]
  mass: 24.305000
- symbol: Mg # 39
  coordinates: [  0.7754206600000000,  0.0406066900000000,  0.2889924800000000 ]
  mass: 24.305000
- symbol: Mg # 40
  coordinates: [  0.2651860300000000,  0.2245793400000000,  0.2889924800000000 ]
  mass: 24.305000
- symbol: Mg # 41
  coordinates: [  0.9593933100000001,  0.7348139700000000,  0.2889924800000000 ]
  mass: 24.305000
- symbol: Mg # 42
  coordinates: [  0.2245793400000000,  0.9593933100000001,  0.7110075200000000 ]
  mass: 24.305000
- symbol: Mg # 43
  coordinates: [  0.7072733500000000,  0.5985193599999999,  0.0443408500000000 ]
  mass: 24.305000
- symbol: Mg # 44
  coordinates: [  0.4014806400000000,  0.1087539900000000,  0.0443408500000000 ]
  mass: 24.305000
- symbol: Mg # 45
  coordinates: [  0.4420873200000000,  0.3739400200000000,  0.6223258100000000 ]
  mass: 24.305000
- symbol: Mg # 46
  coordinates: [  0.9318527000000000,  0.5579126800000000,  0.6223258100000000 ]
  mass: 24.305000
- symbol: Mg # 47
  coordinates: [  0.6260599800000000,  0.0681473000000000,  0.6223258100000000 ]
  mass: 24.305000
- symbol: Mg # 48
  coordinates: [  0.8912460100000000,  0.2927266500000000,  0.0443408500000000 ]
  mass: 24.305000
- symbol: Mg # 49
  coordinates: [  0.3739400200000000,  0.9318527000000000,  0.3776741900000000 ]
  mass: 24.305000
- symbol: Mg # 50
  coordinates: [  0.0681473000000000,  0.4420873200000000,  0.3776741900000000 ]
  mass: 24.305000
- symbol: Mg # 51
  coordinates: [  0.1087539900000000,  0.7072733500000000,  0.9556591500000000 ]
  mass: 24.305000
- symbol: Mg # 52
  coordinates: [  0.5985193599999999,  0.8912460100000000,  0.9556591500000000 ]
  mass: 24.305000
- symbol: Mg # 53
  coordinates: [  0.2927266500000000,  0.4014806400000000,  0.9556591500000000 ]
  mass: 24.305000
- symbol: Mg # 54
  coordinates: [  0.5579126800000000,  0.6260599800000000,  0.3776741900000000 ]
  mass: 24.305000
- symbol: Te # 55
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 127.600000
- symbol: Te # 56
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 127.600000
- symbol: Te # 57
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333333300000000 ]
  mass: 127.600000
- symbol: Te # 58
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8333333300000000 ]
  mass: 127.600000
- symbol: Te # 59
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666666700000000 ]
  mass: 127.600000
- symbol: Te # 60
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1666666700000000 ]
  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

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.

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