Materials id 14600 / CaAl2O4 / P2_1/c (14)

Phonon band structure

../../_images/mp-14600-band.png

Phonon DOS

../../_images/mp-14600-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-14600-tprops.png

POSCAR.yaml

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

lattice:
- [     7.8988901900000004,     0.0000000000000000,    -0.0020024500000000 ] # a
- [     0.0000000000000000,     8.5981443100000003,     0.0000000000000000 ] # b
- [    -0.8936823600000000,     0.0000000000000000,    10.2482068399999999 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.5231931900000000,  0.0190752700000000,  0.3303518400000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.4768068100000000,  0.5190752700000000,  0.1696481600000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.4768068100000000,  0.9809247300000000,  0.6696481600000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.5231931900000000,  0.4809247300000000,  0.8303518400000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.2696099200000000,  0.2554379600000000,  0.2093444600000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.7303900800000001,  0.7554379600000000,  0.2906555400000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.7303900800000001,  0.7445620400000000,  0.7906555400000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.2696099200000000,  0.2445620400000000,  0.7093444600000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.2184158600000000,  0.9223951100000000,  0.2014495500000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.7815841400000000,  0.4223951100000000,  0.2985504500000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.7815841400000000,  0.0776048900000000,  0.7985504500000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.2184158600000000,  0.5776048900000000,  0.7014495500000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.7122118300000000,  0.9337068600000000,  0.0402741700000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.2877881700000000,  0.4337068600000000,  0.4597258300000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.2877881700000000,  0.0662931400000000,  0.9597258300000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.7122118300000000,  0.5662931400000000,  0.5402741700000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.9882875300000000,  0.1583113800000000,  0.0586525800000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.0117124700000000,  0.6583113800000000,  0.4413474200000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.0117124700000000,  0.8416886200000000,  0.9413474200000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.9882875300000000,  0.3416886200000000,  0.5586525800000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.6482642900000000,  0.2580460100000000,  0.0719896900000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.3517357100000000,  0.7580460100000000,  0.4280103100000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.3517357100000000,  0.7419539900000000,  0.9280103100000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.6482642900000000,  0.2419539900000000,  0.5719896900000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.8544918100000000,  0.4339821000000000,  0.7821551300000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.1455081900000000,  0.9339821000000000,  0.7178448700000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.1455081900000000,  0.5660179000000000,  0.2178448700000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.8544918100000000,  0.0660179000000000,  0.2821551300000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.2264935500000000,  0.4207637100000000,  0.9618027300000001 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.7735064500000000,  0.9207637100000000,  0.5381972699999999 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.7735064500000000,  0.5792362900000000,  0.0381972700000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.2264935500000000,  0.0792362900000000,  0.4618027300000000 ]
  mass: 15.999400
- symbol: Al # 33
  coordinates: [  0.7280263700000000,  0.9409750400000000,  0.3683923200000000 ]
  mass: 26.981539
- symbol: Al # 34
  coordinates: [  0.2719736300000000,  0.4409750400000000,  0.1316076800000000 ]
  mass: 26.981539
- symbol: Al # 35
  coordinates: [  0.2719736300000000,  0.0590249600000000,  0.6316076800000000 ]
  mass: 26.981539
- symbol: Al # 36
  coordinates: [  0.7280263700000000,  0.5590249600000000,  0.8683923200000000 ]
  mass: 26.981539
- symbol: Al # 37
  coordinates: [  0.3222050400000000,  0.9452537100000000,  0.3614063900000000 ]
  mass: 26.981539
- symbol: Al # 38
  coordinates: [  0.6777949599999999,  0.4452537100000000,  0.1385936100000000 ]
  mass: 26.981539
- symbol: Al # 39
  coordinates: [  0.6777949599999999,  0.0547462900000000,  0.6385936100000000 ]
  mass: 26.981539
- symbol: Al # 40
  coordinates: [  0.3222050400000000,  0.5547462900000000,  0.8614063900000000 ]
  mass: 26.981539
- symbol: Al # 41
  coordinates: [  0.1968348600000000,  0.0970096700000000,  0.1093810100000000 ]
  mass: 26.981539
- symbol: Al # 42
  coordinates: [  0.8031651400000001,  0.5970096700000000,  0.3906189900000000 ]
  mass: 26.981539
- symbol: Al # 43
  coordinates: [  0.8031651400000001,  0.9029903300000000,  0.8906189900000000 ]
  mass: 26.981539
- symbol: Al # 44
  coordinates: [  0.1968348600000000,  0.4029903300000000,  0.6093810100000000 ]
  mass: 26.981539
- symbol: Al # 45
  coordinates: [  0.7926644200000000,  0.1084259200000000,  0.1161758900000000 ]
  mass: 26.981539
- symbol: Al # 46
  coordinates: [  0.2073355800000000,  0.6084259200000000,  0.3838241100000000 ]
  mass: 26.981539
- symbol: Al # 47
  coordinates: [  0.2073355800000000,  0.8915740800000000,  0.8838241100000001 ]
  mass: 26.981539
- symbol: Al # 48
  coordinates: [  0.7926644200000000,  0.3915740800000000,  0.6161758899999999 ]
  mass: 26.981539
- symbol: Ca # 49
  coordinates: [  0.5002081100000000,  0.2864970100000000,  0.3718709200000000 ]
  mass: 40.078000
- symbol: Ca # 50
  coordinates: [  0.4997918900000000,  0.7864970100000001,  0.1281290800000000 ]
  mass: 40.078000
- symbol: Ca # 51
  coordinates: [  0.4997918900000000,  0.7135029899999999,  0.6281290800000000 ]
  mass: 40.078000
- symbol: Ca # 52
  coordinates: [  0.5002081100000000,  0.2135029900000000,  0.8718709200000000 ]
  mass: 40.078000
- symbol: Ca # 53
  coordinates: [  0.0353823400000000,  0.2597488100000000,  0.3539239200000000 ]
  mass: 40.078000
- symbol: Ca # 54
  coordinates: [  0.9646176600000000,  0.7597488100000001,  0.1460760800000000 ]
  mass: 40.078000
- symbol: Ca # 55
  coordinates: [  0.9646176600000000,  0.7402511899999999,  0.6460760800000001 ]
  mass: 40.078000
- symbol: Ca # 56
  coordinates: [  0.0353823400000000,  0.2402511900000000,  0.8539239199999999 ]
  mass: 40.078000
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

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