mmc (194)¶

Date page updated: 2018-4-17
Space group type: P6_3/mmc (194) / -P 6c 2c
Number of formula units (Z): 2
Phonon raw data: mp-28234-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-28234/

Phonon band structure¶

Phonon DOS¶

Thermal properties at constant volume¶

Imaginary modes are excluded if they exist.

POSCAR.yaml¶

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

lattice:
- [     5.5784544399999998,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -2.7892272199999999,     4.8310832599999998,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    21.8192114000000004 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.8180244900000000,  0.1819755100000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.1819755100000000,  0.3639510400000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.6360489600000000,  0.8180244900000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.3639510400000000,  0.1819755100000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.8180244900000000,  0.6360489600000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.1819755100000000,  0.8180244900000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6508059800000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1508059800000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3491940200000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8491940200000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4454379400000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9454379400000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5545620600000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0545620600000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.5034114700000000,  0.0068229400000000,  0.6496616700000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.1546754500000000,  0.3093509100000000,  0.5525531200000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.5034114700000000,  0.4965885300000000,  0.6496616700000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.0068229400000000,  0.5034114700000000,  0.1496616700000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.4965885300000000,  0.5034114700000000,  0.3503383300000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.4965885300000000,  0.9931770599999999,  0.1496616700000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.4965885300000000,  0.5034114700000000,  0.1496616700000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.5034114700000000,  0.0068229400000000,  0.8503383300000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.9931770599999999,  0.4965885300000000,  0.8503383300000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.0068229400000000,  0.5034114700000000,  0.3503383300000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.4965885300000000,  0.9931770599999999,  0.3503383300000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.5034114700000000,  0.4965885300000000,  0.8503383300000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.1546754500000000,  0.8453245500000000,  0.9474468800000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.8453245500000000,  0.6906490900000000,  0.4474468800000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.3093509100000000,  0.1546754500000000,  0.4474468800000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.6906490900000000,  0.8453245500000000,  0.9474468800000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.1546754500000000,  0.3093509100000000,  0.9474468800000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.8453245500000000,  0.1546754500000000,  0.0525531200000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.8453245500000000,  0.6906490900000000,  0.0525531200000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.8453245500000000,  0.1546754500000000,  0.4474468800000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.3093509100000000,  0.1546754500000000,  0.0525531200000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.6906490900000000,  0.8453245500000000,  0.5525531200000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.1546754500000000,  0.8453245500000000,  0.5525531200000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.9931770599999999,  0.4965885300000000,  0.6496616700000000 ]
  mass: 15.999400
- symbol: Al # 39
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 26.981539
- symbol: Al # 40
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 26.981539
- symbol: Al # 41
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 26.981539
- symbol: Al # 42
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 26.981539
- symbol: Al # 43
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6912329699999999 ]
  mass: 26.981539
- symbol: Al # 44
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.1912329700000000 ]
  mass: 26.981539
- symbol: Al # 45
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3087670300000000 ]
  mass: 26.981539
- symbol: Al # 46
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.8087670300000001 ]
  mass: 26.981539
- symbol: Al # 47
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5286183200000000 ]
  mass: 26.981539
- symbol: Al # 48
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0286183200000000 ]
  mass: 26.981539
- symbol: Al # 49
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.4713816800000000 ]
  mass: 26.981539
- symbol: Al # 50
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9713816800000000 ]
  mass: 26.981539
- symbol: Al # 51
  coordinates: [  0.1682078300000000,  0.3364156500000000,  0.3903481400000000 ]
  mass: 26.981539
- symbol: Al # 52
  coordinates: [  0.1682078300000000,  0.8317921700000001,  0.3903481400000000 ]
  mass: 26.981539
- symbol: Al # 53
  coordinates: [  0.6635843500000000,  0.8317921700000001,  0.3903481400000000 ]
  mass: 26.981539
- symbol: Al # 54
  coordinates: [  0.3364156500000000,  0.1682078300000000,  0.8903481400000000 ]
  mass: 26.981539
- symbol: Al # 55
  coordinates: [  0.8317921700000001,  0.1682078300000000,  0.6096518600000000 ]
  mass: 26.981539
- symbol: Al # 56
  coordinates: [  0.8317921700000001,  0.6635843500000000,  0.8903481400000000 ]
  mass: 26.981539
- symbol: Al # 57
  coordinates: [  0.8317921700000001,  0.1682078300000000,  0.8903481400000000 ]
  mass: 26.981539
- symbol: Al # 58
  coordinates: [  0.1682078300000000,  0.3364156500000000,  0.1096518600000000 ]
  mass: 26.981539
- symbol: Al # 59
  coordinates: [  0.6635843500000000,  0.8317921700000001,  0.1096518600000000 ]
  mass: 26.981539
- symbol: Al # 60
  coordinates: [  0.3364156500000000,  0.1682078300000000,  0.6096518600000000 ]
  mass: 26.981539
- symbol: Al # 61
  coordinates: [  0.8317921700000001,  0.6635843500000000,  0.6096518600000000 ]
  mass: 26.981539
- symbol: Al # 62
  coordinates: [  0.1682078300000000,  0.8317921700000001,  0.1096518600000000 ]
  mass: 26.981539
- symbol: Ca # 63
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7500000000000000 ]
  mass: 40.078000
- symbol: Ca # 64
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.2500000000000000 ]
  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
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64

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.