Materials id 24646 / NaAlBP2H3O10 / C2/c (15)

Phonon band structure

../../_images/mp-24646-band.png

Phonon DOS

../../_images/mp-24646-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-24646-tprops.png

POSCAR.yaml

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

lattice:
- [    10.3927417200000001,     0.0000000000000000,     0.0074557300000000 ] # a
- [     0.0000000000000000,     7.9815018899999997,     0.0000000000000000 ] # b
- [    -4.0614252200000003,     0.0000000000000000,     8.0517725099999993 ] # c
points:
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  mass: 1.007940
- symbol: H  # 2
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.5000000000000000 ]
  mass: 1.007940
- symbol: H  # 3
  coordinates: [  0.5064792200000000,  0.8126888000000000,  0.5684780000000000 ]
  mass: 1.007940
- symbol: H  # 4
  coordinates: [  0.4935207800000000,  0.8126888000000000,  0.9315220000000000 ]
  mass: 1.007940
- symbol: H  # 5
  coordinates: [  0.5064792200000000,  0.1873112000000000,  0.0684780000000000 ]
  mass: 1.007940
- symbol: H  # 6
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- symbol: H  # 7
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  mass: 1.007940
- symbol: H  # 8
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- symbol: H  # 9
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  mass: 1.007940
- symbol: H  # 10
  coordinates: [  0.9935207800000000,  0.3126888000000000,  0.9315220000000000 ]
  mass: 1.007940
- symbol: H  # 11
  coordinates: [  0.0064792200000000,  0.6873112000000000,  0.0684780000000000 ]
  mass: 1.007940
- symbol: H  # 12
  coordinates: [  0.9935207800000000,  0.6873112000000000,  0.4315220000000000 ]
  mass: 1.007940
- symbol: B  # 13
  coordinates: [  0.5000000000000000,  0.9660509300000000,  0.7500000000000000 ]
  mass: 10.811000
- symbol: B  # 14
  coordinates: [  0.5000000000000000,  0.0339490700000000,  0.2500000000000000 ]
  mass: 10.811000
- symbol: B  # 15
  coordinates: [  0.0000000000000000,  0.4660509300000000,  0.7500000000000000 ]
  mass: 10.811000
- symbol: B  # 16
  coordinates: [  0.0000000000000000,  0.5339490700000000,  0.2500000000000000 ]
  mass: 10.811000
- symbol: O  # 17
  coordinates: [  0.6618357499999999,  0.2968052100000000,  0.0448655300000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.3381642500000000,  0.2968052100000000,  0.4551344700000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.4335988400000000,  0.1366268100000000,  0.0977841300000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.5664011600000000,  0.1366268100000000,  0.4022158700000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.5664011600000000,  0.8633731900000000,  0.9022158700000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.4335988400000000,  0.8633731900000000,  0.5977841300000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.3920316100000000,  0.0790312900000000,  0.7565394500000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.6079683900000000,  0.0790312900000000,  0.7434605500000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.6079683900000000,  0.9209687100000000,  0.2434605500000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.3920316100000000,  0.9209687100000000,  0.2565394500000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.1778597600000000,  0.0966310900000000,  0.8171074800000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.8221402400000000,  0.0966310900000000,  0.6828925200000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.8221402400000000,  0.9033689100000000,  0.1828925200000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.1778597600000000,  0.9033689100000000,  0.3171074800000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.1760362000000000,  0.8898462600000000,  0.6096075600000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.8239638000000000,  0.8898462600000000,  0.8903924400000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.8239638000000000,  0.1101537400000000,  0.3903924400000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.1760362000000000,  0.1101537400000000,  0.1096075600000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.6618357499999999,  0.7031947900000000,  0.5448655300000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.3381642500000000,  0.7031947900000000,  0.9551344700000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.1618357500000000,  0.7968052100000000,  0.0448655300000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.8381642500000001,  0.7968052100000000,  0.4551344700000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.9335988400000000,  0.6366268100000000,  0.0977841300000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.0664011600000000,  0.6366268100000000,  0.4022158700000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.0664011600000000,  0.3633731900000000,  0.9022158700000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.9335988400000000,  0.3633731900000000,  0.5977841300000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.8920316100000000,  0.5790312900000000,  0.7565394500000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.1079683900000000,  0.5790312900000000,  0.7434605500000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.1079683900000000,  0.4209687100000000,  0.2434605500000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.8920316100000000,  0.4209687100000000,  0.2565394500000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.6778597600000000,  0.5966310900000000,  0.8171074800000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.3221402400000000,  0.5966310900000000,  0.6828925200000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.3221402400000000,  0.4033689100000000,  0.1828925200000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.6778597600000000,  0.4033689100000000,  0.3171074800000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.6760362000000000,  0.3898462600000000,  0.6096075600000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.3239638000000000,  0.3898462600000000,  0.8903924400000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.3239638000000000,  0.6101537400000000,  0.3903924400000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.6760362000000000,  0.6101537400000000,  0.1096075600000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.1618357500000000,  0.2031947900000000,  0.5448655300000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.8381642500000001,  0.2031947900000000,  0.9551344700000000 ]
  mass: 15.999400
- symbol: Na # 57
  coordinates: [  0.5000000000000000,  0.3645767500000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 58
  coordinates: [  0.5000000000000000,  0.6354232500000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 59
  coordinates: [  0.0000000000000000,  0.8645767500000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 60
  coordinates: [  0.0000000000000000,  0.1354232500000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Al # 61
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.0000000000000000 ]
  mass: 26.981539
- symbol: Al # 62
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.5000000000000000 ]
  mass: 26.981539
- symbol: Al # 63
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.0000000000000000 ]
  mass: 26.981539
- symbol: Al # 64
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.5000000000000000 ]
  mass: 26.981539
- symbol: P  # 65
  coordinates: [  0.2244119300000000,  0.0656193000000000,  0.6816418000000000 ]
  mass: 30.973762
- symbol: P  # 66
  coordinates: [  0.7755880700000000,  0.0656193000000000,  0.8183582000000000 ]
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- symbol: P  # 71
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- symbol: P  # 72
  coordinates: [  0.7244119300000000,  0.4343807000000000,  0.1816418000000000 ]
  mass: 30.973762
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