Materials id 40519 / Na3Sr7Ta3Ti7O30 / Pm (6)

Phonon band structure

../../_images/mp-40519-band.png

Phonon DOS

../../_images/mp-40519-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-40519-tprops.png

POSCAR.yaml

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

lattice:
- [     7.8399688000000003,     0.0000000000000000,     0.0004535600000000 ] # a
- [     0.0000000000000000,     3.9198888099999998,     0.0000000000000000 ] # b
- [    -0.0169427400000000,     0.0000000000000000,    19.5083604599999987 ] # c
points:
- symbol: Na # 1
  coordinates: [  0.5130188800000000,  0.0000000000000000,  0.0076164700000000 ]
  mass: 22.989769
- symbol: Na # 2
  coordinates: [  0.4892283400000000,  0.0000000000000000,  0.7911362000000000 ]
  mass: 22.989769
- symbol: Na # 3
  coordinates: [  0.0355769700000000,  0.0000000000000000,  0.7953649400000000 ]
  mass: 22.989769
- symbol: O  # 4
  coordinates: [  0.2440203400000000,  0.0000000000000000,  0.1020345300000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.2378034200000000,  0.0000000000000000,  0.9020680300000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.7495270200000000,  0.0000000000000000,  0.9034589100000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.2552415100000000,  0.5000000000000000,  0.2006549700000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.4970308100000000,  0.5000000000000000,  0.0969528600000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.7783790700000000,  0.5000000000000000,  0.0011042600000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.9955498000000000,  0.5000000000000000,  0.1085919100000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.2138347900000000,  0.5000000000000000,  0.0010014500000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.4968365700000000,  0.5000000000000000,  0.3023373700000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.7354057600000000,  0.5000000000000000,  0.2012569800000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.2279336300000000,  0.5000000000000000,  0.5997309600000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.4961231500000000,  0.5000000000000000,  0.5044601100000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.7413169500000000,  0.5000000000000000,  0.4005622900000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.9963067700000000,  0.5000000000000000,  0.2998981200000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.2494981800000000,  0.5000000000000000,  0.4005261800000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.4967904200000000,  0.5000000000000000,  0.6869365300000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.7658848900000000,  0.5000000000000000,  0.6005682100000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.4978623900000000,  0.5000000000000000,  0.9164858900000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.7050097100000000,  0.5000000000000000,  0.8008403800000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.9974088000000000,  0.5000000000000000,  0.7095305800000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.2798093400000000,  0.5000000000000000,  0.8001822000000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.9964089400000000,  0.5000000000000000,  0.4958213700000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.9968440700000000,  0.5000000000000000,  0.8890574800000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.2456783600000000,  0.0000000000000000,  0.3009009100000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.2466550000000000,  0.0000000000000000,  0.5003371599999999 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.7490968200000000,  0.0000000000000000,  0.1022067700000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.2466831500000000,  0.0000000000000000,  0.6972099500000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.7468498000000000,  0.0000000000000000,  0.3012483100000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.7448771000000000,  0.0000000000000000,  0.5008834700000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.7432786700000000,  0.0000000000000000,  0.6982770400000000 ]
  mass: 15.999400
- symbol: Sr # 34
  coordinates: [  0.0030938100000000,  0.0000000000000000,  0.0066901700000000 ]
  mass: 87.620000
- symbol: Sr # 35
  coordinates: [  0.5042831300000000,  0.0000000000000000,  0.1973245700000000 ]
  mass: 87.620000
- symbol: Sr # 36
  coordinates: [  0.5040371500000000,  0.0000000000000000,  0.3979428700000000 ]
  mass: 87.620000
- symbol: Sr # 37
  coordinates: [  0.0079001900000000,  0.0000000000000000,  0.1991530800000000 ]
  mass: 87.620000
- symbol: Sr # 38
  coordinates: [  0.0055346500000000,  0.0000000000000000,  0.3976315300000000 ]
  mass: 87.620000
- symbol: Sr # 39
  coordinates: [  0.4964682700000000,  0.0000000000000000,  0.5964081200000000 ]
  mass: 87.620000
- symbol: Sr # 40
  coordinates: [  0.0088297100000000,  0.0000000000000000,  0.5965325299999999 ]
  mass: 87.620000
- symbol: Ta # 41
  coordinates: [  0.7532612300000000,  0.5000000000000000,  0.7020139300000000 ]
  mass: 180.947880
- symbol: Ta # 42
  coordinates: [  0.2567331200000000,  0.5000000000000000,  0.8986089200000000 ]
  mass: 180.947880
- symbol: Ta # 43
  coordinates: [  0.7498070100000001,  0.5000000000000000,  0.9001432200000000 ]
  mass: 180.947880
- symbol: Ti # 44
  coordinates: [  0.2610535100000000,  0.5000000000000000,  0.0979204200000000 ]
  mass: 47.867000
- symbol: Ti # 45
  coordinates: [  0.7549630800000000,  0.5000000000000000,  0.2983452300000000 ]
  mass: 47.867000
- symbol: Ti # 46
  coordinates: [  0.2579714500000000,  0.5000000000000000,  0.2978619700000000 ]
  mass: 47.867000
- symbol: Ti # 47
  coordinates: [  0.7570316900000000,  0.5000000000000000,  0.1005001700000000 ]
  mass: 47.867000
- symbol: Ti # 48
  coordinates: [  0.2542542200000000,  0.5000000000000000,  0.4978572900000000 ]
  mass: 47.867000
- symbol: Ti # 49
  coordinates: [  0.2567806200000000,  0.5000000000000000,  0.6984006800000000 ]
  mass: 47.867000
- symbol: Ti # 50
  coordinates: [  0.7562276600000000,  0.5000000000000000,  0.4974226000000000 ]
  mass: 47.867000
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

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