Materials id 31356 / Sr3MoN4 / Pbca (61)

Phonon band structure

../../_images/mp-31356-band.png

Phonon DOS

../../_images/mp-31356-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-31356-tprops.png

POSCAR.yaml

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

lattice:
- [     9.6468883099999996,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    11.4797704500000002,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    10.4441696299999993 ] # c
points:
- symbol: N  # 1
  coordinates: [  0.4441211200000000,  0.5067664200000001,  0.1573969500000000 ]
  mass: 14.006700
- symbol: N  # 2
  coordinates: [  0.9441211200000000,  0.9932335799999999,  0.8426030500000000 ]
  mass: 14.006700
- symbol: N  # 3
  coordinates: [  0.0558788800000000,  0.4932335800000000,  0.6573969500000000 ]
  mass: 14.006700
- symbol: N  # 4
  coordinates: [  0.5558788800000000,  0.0067664200000000,  0.3426030500000000 ]
  mass: 14.006700
- symbol: N  # 5
  coordinates: [  0.5558788800000000,  0.4932335800000000,  0.8426030500000000 ]
  mass: 14.006700
- symbol: N  # 6
  coordinates: [  0.0558788800000000,  0.0067664200000000,  0.1573969500000000 ]
  mass: 14.006700
- symbol: N  # 7
  coordinates: [  0.9441211200000000,  0.5067664200000001,  0.3426030500000000 ]
  mass: 14.006700
- symbol: N  # 8
  coordinates: [  0.4441211200000000,  0.9932335799999999,  0.6573969500000000 ]
  mass: 14.006700
- symbol: N  # 9
  coordinates: [  0.3887995500000000,  0.7236345900000000,  0.9952515400000000 ]
  mass: 14.006700
- symbol: N  # 10
  coordinates: [  0.8887995500000000,  0.7763654100000000,  0.0047484600000000 ]
  mass: 14.006700
- symbol: N  # 11
  coordinates: [  0.1112004500000000,  0.2763654100000000,  0.4952515400000000 ]
  mass: 14.006700
- symbol: N  # 12
  coordinates: [  0.6112004500000000,  0.2236345900000000,  0.5047484600000000 ]
  mass: 14.006700
- symbol: N  # 13
  coordinates: [  0.6112004500000000,  0.2763654100000000,  0.0047484600000000 ]
  mass: 14.006700
- symbol: N  # 14
  coordinates: [  0.1112004500000000,  0.2236345900000000,  0.9952515400000000 ]
  mass: 14.006700
- symbol: N  # 15
  coordinates: [  0.8887995500000000,  0.7236345900000000,  0.5047484600000000 ]
  mass: 14.006700
- symbol: N  # 16
  coordinates: [  0.1874290400000000,  0.9698911700000000,  0.4957300900000000 ]
  mass: 14.006700
- symbol: N  # 17
  coordinates: [  0.2156321000000000,  0.6781231500000000,  0.2377063600000000 ]
  mass: 14.006700
- symbol: N  # 18
  coordinates: [  0.7156321000000000,  0.8218768500000000,  0.7622936400000000 ]
  mass: 14.006700
- symbol: N  # 19
  coordinates: [  0.2843679000000000,  0.3218768500000000,  0.7377063600000000 ]
  mass: 14.006700
- symbol: N  # 20
  coordinates: [  0.7843679000000000,  0.1781231500000000,  0.2622936400000000 ]
  mass: 14.006700
- symbol: N  # 21
  coordinates: [  0.7843679000000000,  0.3218768500000000,  0.7622936400000000 ]
  mass: 14.006700
- symbol: N  # 22
  coordinates: [  0.2843679000000000,  0.1781231500000000,  0.2377063600000000 ]
  mass: 14.006700
- symbol: N  # 23
  coordinates: [  0.7156321000000000,  0.6781231500000000,  0.2622936400000000 ]
  mass: 14.006700
- symbol: N  # 24
  coordinates: [  0.2156321000000000,  0.8218768500000000,  0.7377063600000000 ]
  mass: 14.006700
- symbol: N  # 25
  coordinates: [  0.1874290400000000,  0.5301088300000000,  0.9957300900000000 ]
  mass: 14.006700
- symbol: N  # 26
  coordinates: [  0.6874290400000000,  0.9698911700000000,  0.0042699100000000 ]
  mass: 14.006700
- symbol: N  # 27
  coordinates: [  0.3125709600000000,  0.4698911700000000,  0.4957300900000000 ]
  mass: 14.006700
- symbol: N  # 28
  coordinates: [  0.8125709600000000,  0.0301088300000000,  0.5042699100000000 ]
  mass: 14.006700
- symbol: N  # 29
  coordinates: [  0.8125709600000000,  0.4698911700000000,  0.0042699100000000 ]
  mass: 14.006700
- symbol: N  # 30
  coordinates: [  0.3125709600000000,  0.0301088300000000,  0.9957300900000000 ]
  mass: 14.006700
- symbol: N  # 31
  coordinates: [  0.6874290400000000,  0.5301088300000000,  0.5042699100000000 ]
  mass: 14.006700
- symbol: N  # 32
  coordinates: [  0.3887995500000000,  0.7763654100000000,  0.4952515400000000 ]
  mass: 14.006700
- symbol: Sr # 33
  coordinates: [  0.9736100800000000,  0.6031458400000000,  0.1261936700000000 ]
  mass: 87.620000
- symbol: Sr # 34
  coordinates: [  0.4736100800000000,  0.8968541600000000,  0.8738063300000000 ]
  mass: 87.620000
- symbol: Sr # 35
  coordinates: [  0.5263899200000000,  0.3968541600000000,  0.6261936700000000 ]
  mass: 87.620000
- symbol: Sr # 36
  coordinates: [  0.0263899200000000,  0.1031458400000000,  0.3738063300000000 ]
  mass: 87.620000
- symbol: Sr # 37
  coordinates: [  0.0263899200000000,  0.3968541600000000,  0.8738063300000000 ]
  mass: 87.620000
- symbol: Sr # 38
  coordinates: [  0.5263899200000000,  0.1031458400000000,  0.1261936700000000 ]
  mass: 87.620000
- symbol: Sr # 39
  coordinates: [  0.4736100800000000,  0.6031458400000000,  0.3738063300000000 ]
  mass: 87.620000
- symbol: Sr # 40
  coordinates: [  0.9736100800000000,  0.8968541600000000,  0.6261936700000000 ]
  mass: 87.620000
- symbol: Sr # 41
  coordinates: [  0.6345415000000000,  0.6454511000000001,  0.0265127900000000 ]
  mass: 87.620000
- symbol: Sr # 42
  coordinates: [  0.1345415000000000,  0.8545488999999999,  0.9734872100000000 ]
  mass: 87.620000
- symbol: Sr # 43
  coordinates: [  0.8654585000000000,  0.3545489000000000,  0.5265127900000000 ]
  mass: 87.620000
- symbol: Sr # 44
  coordinates: [  0.3654585000000000,  0.1454511000000000,  0.4734872100000000 ]
  mass: 87.620000
- symbol: Sr # 45
  coordinates: [  0.3654585000000000,  0.3545489000000000,  0.9734872100000000 ]
  mass: 87.620000
- symbol: Sr # 46
  coordinates: [  0.8654585000000000,  0.1454511000000000,  0.0265127900000000 ]
  mass: 87.620000
- symbol: Sr # 47
  coordinates: [  0.1345415000000000,  0.6454511000000001,  0.4734872100000000 ]
  mass: 87.620000
- symbol: Sr # 48
  coordinates: [  0.6345415000000000,  0.8545488999999999,  0.5265127900000000 ]
  mass: 87.620000
- symbol: Sr # 49
  coordinates: [  0.3070044400000000,  0.8843911200000000,  0.2887089300000000 ]
  mass: 87.620000
- symbol: Sr # 50
  coordinates: [  0.8070044400000000,  0.8843911200000000,  0.2112910700000000 ]
  mass: 87.620000
- symbol: Sr # 51
  coordinates: [  0.1929955600000000,  0.3843911200000000,  0.2887089300000000 ]
  mass: 87.620000
- symbol: Sr # 52
  coordinates: [  0.6929955600000000,  0.1156088800000000,  0.7112910700000000 ]
  mass: 87.620000
- symbol: Sr # 53
  coordinates: [  0.6929955600000000,  0.3843911200000000,  0.2112910700000000 ]
  mass: 87.620000
- symbol: Sr # 54
  coordinates: [  0.1929955600000000,  0.1156088800000000,  0.7887089300000000 ]
  mass: 87.620000
- symbol: Sr # 55
  coordinates: [  0.8070044400000000,  0.6156088800000000,  0.7112910700000000 ]
  mass: 87.620000
- symbol: Sr # 56
  coordinates: [  0.3070044400000000,  0.6156088800000000,  0.7887089300000000 ]
  mass: 87.620000
- symbol: Mo # 57
  coordinates: [  0.3103195900000000,  0.6119448300000000,  0.1003085400000000 ]
  mass: 95.940000
- symbol: Mo # 58
  coordinates: [  0.8103195900000000,  0.8880551700000000,  0.8996914600000000 ]
  mass: 95.940000
- symbol: Mo # 59
  coordinates: [  0.1896804100000000,  0.3880551700000000,  0.6003085400000000 ]
  mass: 95.940000
- symbol: Mo # 60
  coordinates: [  0.6896804100000000,  0.1119448300000000,  0.3996914600000000 ]
  mass: 95.940000
- symbol: Mo # 61
  coordinates: [  0.6896804100000000,  0.3880551700000000,  0.8996914600000000 ]
  mass: 95.940000
- symbol: Mo # 62
  coordinates: [  0.1896804100000000,  0.1119448300000000,  0.1003085400000000 ]
  mass: 95.940000
- symbol: Mo # 63
  coordinates: [  0.8103195900000000,  0.6119448300000000,  0.3996914600000000 ]
  mass: 95.940000
- symbol: Mo # 64
  coordinates: [  0.3103195900000000,  0.8880551700000000,  0.6003085400000000 ]
  mass: 95.940000
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.

license