Materials id 12156 / K3Sb5O14 / Pbam (55)

Phonon band structure

../../_images/mp-12156-band.png

Phonon DOS

../../_images/mp-12156-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-12156-tprops.png

POSCAR.yaml

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

lattice:
- [     7.2035271900000000,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    24.4503050100000010,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     7.3869936699999998 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.9543442700000000,  0.0735737200000000,  0.7422546000000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.4543442700000000,  0.4264262800000000,  0.2577454000000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.0456557300000000,  0.9264262800000000,  0.7422546000000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.5456557300000000,  0.5735737200000000,  0.2577454000000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.0456557300000000,  0.9264262800000000,  0.2577454000000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.5456557300000000,  0.5735737200000000,  0.7422546000000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.9543442700000000,  0.0735737200000000,  0.2577454000000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.4543442700000000,  0.4264262800000000,  0.7422546000000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.8756919700000000,  0.1846924400000000,  0.6843798200000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.3756919700000000,  0.3153075600000000,  0.3156201800000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.1243080300000000,  0.8153075600000000,  0.6843798200000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.6243080300000000,  0.6846924400000000,  0.3156201800000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.1243080300000000,  0.8153075600000000,  0.3156201800000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.6243080300000000,  0.6846924400000000,  0.6843798200000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.8756919700000000,  0.1846924400000000,  0.3156201800000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.3756919700000000,  0.3153075600000000,  0.6843798200000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.8393378400000000,  0.3959523600000000,  0.8021564100000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.3393378400000000,  0.1040476400000000,  0.1978435900000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.1606621600000000,  0.6040476400000000,  0.8021564100000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.6606621600000000,  0.8959523600000000,  0.1978435900000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.1606621600000000,  0.6040476400000000,  0.1978435900000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.3382187600000000,  0.9057720200000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.6606621600000000,  0.8959523600000000,  0.8021564100000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.3393378400000000,  0.1040476400000000,  0.8021564100000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.7585688200000000,  0.2877151000000000,  0.7270253100000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.2585688200000000,  0.2122849000000000,  0.2729746900000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.2414311800000000,  0.7122849000000000,  0.7270253100000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.7414311800000000,  0.7877151000000000,  0.2729746900000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.2414311800000000,  0.7122849000000000,  0.2729746900000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.7414311800000000,  0.7877151000000000,  0.7270253100000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.7585688200000000,  0.2877151000000000,  0.2729746900000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.2585688200000000,  0.2122849000000000,  0.7270253100000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.8200896700000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.1799103300000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.1799103300000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.8200896700000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.1607426600000000,  0.0178182300000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.6607426600000000,  0.4821817700000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.8392573400000000,  0.9821817700000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.3392573400000000,  0.5178182300000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.1862472100000000,  0.1199943200000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.6862472100000000,  0.3800056800000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.8137527900000000,  0.8800056800000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.3137527900000000,  0.6199943200000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.0263905900000000,  0.1425388800000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.5263905900000000,  0.3574611200000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.9736094100000000,  0.8574611200000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.4736094100000000,  0.6425388800000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.0620439000000000,  0.2817641000000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.5620439000000000,  0.2182359000000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.9379561000000000,  0.7182359000000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.4379561000000000,  0.7817641000000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.1617812400000000,  0.4057720200000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.6617812400000000,  0.0942279800000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.8382187600000000,  0.5942279800000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.8393378400000000,  0.3959523600000000,  0.1978435900000000 ]
  mass: 15.999400
- symbol: K  # 57
  coordinates: [  0.2216304300000000,  0.0149957900000000,  0.5000000000000000 ]
  mass: 39.098300
- symbol: K  # 58
  coordinates: [  0.7216304300000000,  0.4850042100000000,  0.5000000000000000 ]
  mass: 39.098300
- symbol: K  # 59
  coordinates: [  0.7783695700000000,  0.9850042100000000,  0.5000000000000000 ]
  mass: 39.098300
- symbol: K  # 60
  coordinates: [  0.2783695700000000,  0.5149957900000000,  0.5000000000000000 ]
  mass: 39.098300
- symbol: K  # 61
  coordinates: [  0.1269652000000000,  0.2938158200000000,  0.0000000000000000 ]
  mass: 39.098300
- symbol: K  # 62
  coordinates: [  0.6269652000000000,  0.2061841800000000,  0.0000000000000000 ]
  mass: 39.098300
- symbol: K  # 63
  coordinates: [  0.8730348000000000,  0.7061841800000001,  0.0000000000000000 ]
  mass: 39.098300
- symbol: K  # 64
  coordinates: [  0.3730348000000000,  0.7938158199999999,  0.0000000000000000 ]
  mass: 39.098300
- symbol: K  # 65
  coordinates: [  0.1029804800000000,  0.3842662000000000,  0.5000000000000000 ]
  mass: 39.098300
- symbol: K  # 66
  coordinates: [  0.6029804800000000,  0.1157338000000000,  0.5000000000000000 ]
  mass: 39.098300
- symbol: K  # 67
  coordinates: [  0.8970195200000000,  0.6157338000000000,  0.5000000000000000 ]
  mass: 39.098300
- symbol: K  # 68
  coordinates: [  0.3970195200000000,  0.8842662000000000,  0.5000000000000000 ]
  mass: 39.098300
- symbol: Sb # 69
  coordinates: [  0.0929037500000000,  0.9377895000000001,  0.0000000000000000 ]
  mass: 121.760000
- symbol: Sb # 70
  coordinates: [  0.5929037500000000,  0.5622104999999999,  0.0000000000000000 ]
  mass: 121.760000
- symbol: Sb # 71
  coordinates: [  0.9070962500000000,  0.0622105000000000,  0.0000000000000000 ]
  mass: 121.760000
- symbol: Sb # 72
  coordinates: [  0.4070962500000000,  0.4377895000000000,  0.0000000000000000 ]
  mass: 121.760000
- symbol: Sb # 73
  coordinates: [  0.0819822500000000,  0.5572249700000000,  0.0000000000000000 ]
  mass: 121.760000
- symbol: Sb # 74
  coordinates: [  0.5819822500000000,  0.9427750300000000,  0.0000000000000000 ]
  mass: 121.760000
- symbol: Sb # 75
  coordinates: [  0.9180177500000000,  0.4427750300000000,  0.0000000000000000 ]
  mass: 121.760000
- symbol: Sb # 76
  coordinates: [  0.4180177500000000,  0.0572249700000000,  0.0000000000000000 ]
  mass: 121.760000
- symbol: Sb # 77
  coordinates: [  0.3224599300000000,  0.2563901000000000,  0.5000000000000000 ]
  mass: 121.760000
- symbol: Sb # 78
  coordinates: [  0.8224599300000000,  0.2436099000000000,  0.5000000000000000 ]
  mass: 121.760000
- symbol: Sb # 79
  coordinates: [  0.6775400700000000,  0.7436099000000000,  0.5000000000000000 ]
  mass: 121.760000
- symbol: Sb # 80
  coordinates: [  0.1775400700000000,  0.7563901000000000,  0.5000000000000000 ]
  mass: 121.760000
- symbol: Sb # 81
  coordinates: [  0.1090916300000000,  0.1454323800000000,  0.7355047400000000 ]
  mass: 121.760000
- symbol: Sb # 82
  coordinates: [  0.6090916300000000,  0.3545676200000000,  0.2644952600000000 ]
  mass: 121.760000
- symbol: Sb # 83
  coordinates: [  0.8909083700000000,  0.8545676200000000,  0.7355047400000000 ]
  mass: 121.760000
- symbol: Sb # 84
  coordinates: [  0.3909083700000000,  0.6454323800000000,  0.2644952600000000 ]
  mass: 121.760000
- symbol: Sb # 85
  coordinates: [  0.8909083700000000,  0.8545676200000000,  0.2644952600000000 ]
  mass: 121.760000
- symbol: Sb # 86
  coordinates: [  0.3909083700000000,  0.6454323800000000,  0.7355047400000000 ]
  mass: 121.760000
- symbol: Sb # 87
  coordinates: [  0.1090916300000000,  0.1454323800000000,  0.2644952600000000 ]
  mass: 121.760000
- symbol: Sb # 88
  coordinates: [  0.6090916300000000,  0.3545676200000000,  0.7355047400000000 ]
  mass: 121.760000
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
- 81
- 82
- 83
- 84
- 85
- 86
- 87
- 88

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