Materials id 558370 / Ca3TiBe2Si2(As3O10)2 / P-3c1 (165)

Phonon band structure

../../_images/mp-558370-band.png

Phonon DOS

../../_images/mp-558370-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-558370-tprops.png

POSCAR.yaml

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

lattice:
- [     8.2977544999999999,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -4.1488772599999999,     7.1860661900000000,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    15.2801417500000003 ] # c
points:
- symbol: Ca # 1
  coordinates: [  0.5923282300000000,  0.5923282300000000,  0.7500000000000000 ]
  mass: 40.078000
- symbol: Ca # 2
  coordinates: [  0.5923282300000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 40.078000
- symbol: Ca # 3
  coordinates: [  0.4076717700000000,  0.4076717700000000,  0.2500000000000000 ]
  mass: 40.078000
- symbol: Ca # 4
  coordinates: [  0.0000000000000000,  0.4076717700000000,  0.7500000000000000 ]
  mass: 40.078000
- symbol: Ca # 5
  coordinates: [  0.4076717700000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 40.078000
- symbol: Ca # 6
  coordinates: [  0.0000000000000000,  0.5923282300000000,  0.2500000000000000 ]
  mass: 40.078000
- symbol: Ti # 7
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 47.867000
- symbol: Ti # 8
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 47.867000
- symbol: Be # 9
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.8666780600000000 ]
  mass: 9.012182
- symbol: Be # 10
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.1333219400000000 ]
  mass: 9.012182
- symbol: Be # 11
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.6333219400000000 ]
  mass: 9.012182
- symbol: Be # 12
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.3666780600000000 ]
  mass: 9.012182
- symbol: Si # 13
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0722024300000000 ]
  mass: 28.085500
- symbol: Si # 14
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5722024300000000 ]
  mass: 28.085500
- symbol: Si # 15
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9277975700000000 ]
  mass: 28.085500
- symbol: Si # 16
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.4277975700000000 ]
  mass: 28.085500
- symbol: As # 17
  coordinates: [  0.2962048400000000,  0.2754214000000000,  0.6042672900000000 ]
  mass: 74.921600
- symbol: As # 18
  coordinates: [  0.9792165700000000,  0.2754214000000000,  0.1042672900000000 ]
  mass: 74.921600
- symbol: As # 19
  coordinates: [  0.9792165700000000,  0.7037951600000000,  0.6042672900000000 ]
  mass: 74.921600
- symbol: As # 20
  coordinates: [  0.0207834300000000,  0.2962048400000000,  0.3957327100000000 ]
  mass: 74.921600
- symbol: As # 21
  coordinates: [  0.2754214000000000,  0.9792165700000000,  0.3957327100000000 ]
  mass: 74.921600
- symbol: As # 22
  coordinates: [  0.7245786000000000,  0.7037951600000000,  0.1042672900000000 ]
  mass: 74.921600
- symbol: As # 23
  coordinates: [  0.2962048400000000,  0.0207834300000000,  0.1042672900000000 ]
  mass: 74.921600
- symbol: As # 24
  coordinates: [  0.0207834300000000,  0.7245786000000000,  0.8957327100000000 ]
  mass: 74.921600
- symbol: As # 25
  coordinates: [  0.7037951600000000,  0.9792165700000000,  0.8957327100000000 ]
  mass: 74.921600
- symbol: As # 26
  coordinates: [  0.7037951600000000,  0.7245786000000000,  0.3957327100000000 ]
  mass: 74.921600
- symbol: As # 27
  coordinates: [  0.7245786000000000,  0.0207834300000000,  0.6042672900000000 ]
  mass: 74.921600
- symbol: As # 28
  coordinates: [  0.2754214000000000,  0.2962048400000000,  0.8957327100000000 ]
  mass: 74.921600
- symbol: O  # 29
  coordinates: [  0.8830485400000000,  0.1046390400000000,  0.3246690500000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.2788538100000000,  0.8156153900000001,  0.3228484500000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.4632384200000000,  0.1843846100000000,  0.1771515500000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.1265070100000000,  0.5311066900000000,  0.1161669900000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.5954003200000000,  0.1265070100000000,  0.8838330100000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.4045996800000000,  0.8734929900000000,  0.1161669900000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.2215905000000000,  0.1169514600000000,  0.3246690500000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.7211461900000000,  0.5367615800000000,  0.1771515500000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.4688933100000000,  0.8734929900000000,  0.6161669900000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.8734929900000000,  0.4045996800000000,  0.3838330100000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.1265070100000000,  0.5954003200000000,  0.6161669900000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5311569900000001 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.8953609600000000,  0.7784095000000000,  0.3246690500000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.4045996800000000,  0.5311066900000000,  0.6161669900000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.1046390400000000,  0.8830485400000000,  0.1753309500000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0311569900000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.7211461900000000,  0.1843846100000000,  0.6771515500000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.4632384200000000,  0.2788538100000000,  0.6771515500000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.1169514600000000,  0.2215905000000000,  0.1753309500000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.1843846100000000,  0.4632384200000000,  0.3228484500000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.5367615800000000,  0.8156153900000001,  0.8228484500000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.2215905000000000,  0.1046390400000000,  0.8246690500000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.5367615800000000,  0.7211461900000000,  0.3228484500000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.8830485400000000,  0.7784095000000000,  0.8246690500000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9688430099999999 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.2788538100000000,  0.4632384200000000,  0.8228484500000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.8156153900000001,  0.5367615800000000,  0.6771515500000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.1046390400000000,  0.2215905000000000,  0.6753309500000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.1169514600000000,  0.8953609600000000,  0.6753309500000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4688430100000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.4688933100000000,  0.5954003200000000,  0.1161669900000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.5311066900000000,  0.4045996800000000,  0.8838330100000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.8156153900000001,  0.2788538100000000,  0.1771515500000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.1843846100000000,  0.7211461900000000,  0.8228484500000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.5311066900000000,  0.1265070100000000,  0.3838330100000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.5954003200000000,  0.4688933100000000,  0.3838330100000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.7784095000000000,  0.8953609600000000,  0.1753309500000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.8734929900000000,  0.4688933100000000,  0.8838330100000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.7784095000000000,  0.8830485400000000,  0.6753309500000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.8953609600000000,  0.1169514600000000,  0.8246690500000000 ]
  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
- 53
- 54
- 55
- 56
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64
- 65
- 66
- 67
- 68

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