Materials id 574224 / Cs4SiTe4 / P-43n (218)

Phonon band structure

../../_images/mp-574224-band.png

Phonon DOS

../../_images/mp-574224-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-574224-tprops.png

POSCAR.yaml

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

lattice:
- [    15.0211041499999993,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    15.0211041499999993,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    15.0211041499999993 ] # c
points:
- symbol: Cs # 1
  coordinates: [  0.6347282200000000,  0.4115292200000000,  0.8509822700000000 ]
  mass: 132.905452
- symbol: Cs # 2
  coordinates: [  0.9115292200000000,  0.1347282200000000,  0.3509822700000000 ]
  mass: 132.905452
- symbol: Cs # 3
  coordinates: [  0.3652717800000000,  0.4115292200000000,  0.1490177300000000 ]
  mass: 132.905452
- symbol: Cs # 4
  coordinates: [  0.0884707800000000,  0.1347282200000000,  0.6490177300000000 ]
  mass: 132.905452
- symbol: Cs # 5
  coordinates: [  0.0884707800000000,  0.8652717800000000,  0.3509822700000000 ]
  mass: 132.905452
- symbol: Cs # 6
  coordinates: [  0.8509822700000000,  0.3652717800000000,  0.5884707800000000 ]
  mass: 132.905452
- symbol: Cs # 7
  coordinates: [  0.5884707800000000,  0.8509822700000000,  0.3652717800000000 ]
  mass: 132.905452
- symbol: Cs # 8
  coordinates: [  0.1494858000000000,  0.1494858000000000,  0.1494858000000000 ]
  mass: 132.905452
- symbol: Cs # 9
  coordinates: [  0.8652717800000000,  0.3509822700000000,  0.0884707800000000 ]
  mass: 132.905452
- symbol: Cs # 10
  coordinates: [  0.3505142000000000,  0.3505142000000000,  0.6494858000000000 ]
  mass: 132.905452
- symbol: Cs # 11
  coordinates: [  0.1347282200000000,  0.6490177300000000,  0.0884707800000000 ]
  mass: 132.905452
- symbol: Cs # 12
  coordinates: [  0.3652717800000000,  0.5884707800000000,  0.8509822700000000 ]
  mass: 132.905452
- symbol: Cs # 13
  coordinates: [  0.6347282200000000,  0.5884707800000000,  0.1490177300000000 ]
  mass: 132.905452
- symbol: Cs # 14
  coordinates: [  0.3509822700000000,  0.0884707800000000,  0.8652717800000000 ]
  mass: 132.905452
- symbol: Cs # 15
  coordinates: [  0.6494858000000000,  0.3505142000000000,  0.3505142000000000 ]
  mass: 132.905452
- symbol: Cs # 16
  coordinates: [  0.4115292200000000,  0.1490177300000000,  0.3652717800000000 ]
  mass: 132.905452
- symbol: Cs # 17
  coordinates: [  0.1490177300000000,  0.6347282200000000,  0.5884707800000000 ]
  mass: 132.905452
- symbol: Cs # 18
  coordinates: [  0.9115292200000000,  0.8652717800000000,  0.6490177300000000 ]
  mass: 132.905452
- symbol: Cs # 19
  coordinates: [  0.4115292200000000,  0.8509822700000000,  0.6347282200000000 ]
  mass: 132.905452
- symbol: Cs # 20
  coordinates: [  0.8509822700000000,  0.6347282200000000,  0.4115292200000000 ]
  mass: 132.905452
- symbol: Cs # 21
  coordinates: [  0.8652717800000000,  0.6490177300000000,  0.9115292200000000 ]
  mass: 132.905452
- symbol: Cs # 22
  coordinates: [  0.8505142000000000,  0.1494858000000000,  0.8505142000000000 ]
  mass: 132.905452
- symbol: Cs # 23
  coordinates: [  0.3509822700000000,  0.9115292200000000,  0.1347282200000000 ]
  mass: 132.905452
- symbol: Cs # 24
  coordinates: [  0.6494858000000000,  0.6494858000000000,  0.6494858000000000 ]
  mass: 132.905452
- symbol: Cs # 25
  coordinates: [  0.6490177300000000,  0.0884707800000000,  0.1347282200000000 ]
  mass: 132.905452
- symbol: Cs # 26
  coordinates: [  0.6490177300000000,  0.9115292200000000,  0.8652717800000000 ]
  mass: 132.905452
- symbol: Cs # 27
  coordinates: [  0.5884707800000000,  0.1490177300000000,  0.6347282200000000 ]
  mass: 132.905452
- symbol: Cs # 28
  coordinates: [  0.3505142000000000,  0.6494858000000000,  0.3505142000000000 ]
  mass: 132.905452
- symbol: Cs # 29
  coordinates: [  0.1347282200000000,  0.3509822700000000,  0.9115292200000000 ]
  mass: 132.905452
- symbol: Cs # 30
  coordinates: [  0.1490177300000000,  0.3652717800000000,  0.4115292200000000 ]
  mass: 132.905452
- symbol: Cs # 31
  coordinates: [  0.1494858000000000,  0.8505142000000000,  0.8505142000000000 ]
  mass: 132.905452
- symbol: Cs # 32
  coordinates: [  0.8505142000000000,  0.8505142000000000,  0.1494858000000000 ]
  mass: 132.905452
- symbol: Si # 33
  coordinates: [  0.5000000000000000,  0.2500000000000000,  0.0000000000000000 ]
  mass: 28.085500
- symbol: Si # 34
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.7500000000000000 ]
  mass: 28.085500
- symbol: Si # 35
  coordinates: [  0.2500000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 28.085500
- symbol: Si # 36
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 28.085500
- symbol: Si # 37
  coordinates: [  0.7500000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 28.085500
- symbol: Si # 38
  coordinates: [  0.5000000000000000,  0.7500000000000000,  0.0000000000000000 ]
  mass: 28.085500
- symbol: Si # 39
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.2500000000000000 ]
  mass: 28.085500
- symbol: Si # 40
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 28.085500
- symbol: Te # 41
  coordinates: [  0.1047721600000000,  0.4054078700000000,  0.1581882800000000 ]
  mass: 127.600000
- symbol: Te # 42
  coordinates: [  0.3418117200000000,  0.0945921300000000,  0.6047721600000000 ]
  mass: 127.600000
- symbol: Te # 43
  coordinates: [  0.8418117200000000,  0.8952278400000000,  0.4054078700000000 ]
  mass: 127.600000
- symbol: Te # 44
  coordinates: [  0.1581882800000000,  0.8952278400000000,  0.5945921300000000 ]
  mass: 127.600000
- symbol: Te # 45
  coordinates: [  0.3418117200000000,  0.9054078700000000,  0.3952278400000000 ]
  mass: 127.600000
- symbol: Te # 46
  coordinates: [  0.6047721600000000,  0.3418117200000000,  0.0945921300000000 ]
  mass: 127.600000
- symbol: Te # 47
  coordinates: [  0.1047721600000000,  0.5945921300000000,  0.8418117200000000 ]
  mass: 127.600000
- symbol: Te # 48
  coordinates: [  0.0945921300000000,  0.3952278400000000,  0.6581882800000000 ]
  mass: 127.600000
- symbol: Te # 49
  coordinates: [  0.9030293600000000,  0.9030293600000000,  0.9030293600000000 ]
  mass: 127.600000
- symbol: Te # 50
  coordinates: [  0.6581882800000000,  0.0945921300000000,  0.3952278400000000 ]
  mass: 127.600000
- symbol: Te # 51
  coordinates: [  0.3952278400000000,  0.3418117200000000,  0.9054078700000000 ]
  mass: 127.600000
- symbol: Te # 52
  coordinates: [  0.5945921300000000,  0.8418117200000000,  0.1047721600000000 ]
  mass: 127.600000
- symbol: Te # 53
  coordinates: [  0.6581882800000000,  0.9054078700000000,  0.6047721600000000 ]
  mass: 127.600000
- symbol: Te # 54
  coordinates: [  0.8952278400000000,  0.5945921300000000,  0.1581882800000000 ]
  mass: 127.600000
- symbol: Te # 55
  coordinates: [  0.9054078700000000,  0.3952278400000000,  0.3418117200000000 ]
  mass: 127.600000
- symbol: Te # 56
  coordinates: [  0.0945921300000000,  0.6047721600000000,  0.3418117200000000 ]
  mass: 127.600000
- symbol: Te # 57
  coordinates: [  0.5969706400000000,  0.5969706400000000,  0.4030293600000000 ]
  mass: 127.600000
- symbol: Te # 58
  coordinates: [  0.0969706400000000,  0.9030293600000000,  0.0969706400000000 ]
  mass: 127.600000
- symbol: Te # 59
  coordinates: [  0.8418117200000000,  0.1047721600000000,  0.5945921300000000 ]
  mass: 127.600000
- symbol: Te # 60
  coordinates: [  0.9030293600000000,  0.0969706400000000,  0.0969706400000000 ]
  mass: 127.600000
- symbol: Te # 61
  coordinates: [  0.5945921300000000,  0.1581882800000000,  0.8952278400000000 ]
  mass: 127.600000
- symbol: Te # 62
  coordinates: [  0.4054078700000000,  0.8418117200000000,  0.8952278400000000 ]
  mass: 127.600000
- symbol: Te # 63
  coordinates: [  0.3952278400000000,  0.6581882800000000,  0.0945921300000000 ]
  mass: 127.600000
- symbol: Te # 64
  coordinates: [  0.0969706400000000,  0.0969706400000000,  0.9030293600000000 ]
  mass: 127.600000
- symbol: Te # 65
  coordinates: [  0.6047721600000000,  0.6581882800000000,  0.9054078700000000 ]
  mass: 127.600000
- symbol: Te # 66
  coordinates: [  0.4030293600000000,  0.4030293600000000,  0.4030293600000000 ]
  mass: 127.600000
- symbol: Te # 67
  coordinates: [  0.5969706400000000,  0.4030293600000000,  0.5969706400000000 ]
  mass: 127.600000
- symbol: Te # 68
  coordinates: [  0.9054078700000000,  0.6047721600000000,  0.6581882800000000 ]
  mass: 127.600000
- symbol: Te # 69
  coordinates: [  0.4030293600000000,  0.5969706400000000,  0.5969706400000000 ]
  mass: 127.600000
- symbol: Te # 70
  coordinates: [  0.1581882800000000,  0.1047721600000000,  0.4054078700000000 ]
  mass: 127.600000
- symbol: Te # 71
  coordinates: [  0.8952278400000000,  0.4054078700000000,  0.8418117200000000 ]
  mass: 127.600000
- symbol: Te # 72
  coordinates: [  0.4054078700000000,  0.1581882800000000,  0.1047721600000000 ]
  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

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