Materials id 2131 / SrN6 / bdt

Phonon band structure

../../_images/mp-2131-band.png

Phonon DOS

../../_images/mp-2131-dos.png

Thermal properties at constant volume

../../_images/mp-2131-tprops.png

POSCAR.yaml

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

lattice:
- [     6.1046529999999999,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    11.5058771499999999,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    11.7027552400000001 ] # c
points:
- symbol: N  # 1
  coordinates: [  0.6016586200000000,  0.3157905600000000,  0.6260562900000000 ]
  mass: 14.006700
- symbol: N  # 2
  coordinates: [  0.1016586200000000,  0.1842094400000000,  0.3739437100000000 ]
  mass: 14.006700
- symbol: N  # 3
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.3751223400000000 ]
  mass: 14.006700
- symbol: N  # 4
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.6248776600000000 ]
  mass: 14.006700
- symbol: N  # 5
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.8748776600000000 ]
  mass: 14.006700
- symbol: N  # 6
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.6251223400000000 ]
  mass: 14.006700
- symbol: N  # 7
  coordinates: [  0.8516586200000000,  0.5657905600000001,  0.6239437100000000 ]
  mass: 14.006700
- symbol: N  # 8
  coordinates: [  0.3516586200000000,  0.4342094400000000,  0.8760562900000000 ]
  mass: 14.006700
- symbol: N  # 9
  coordinates: [  0.6483413800000000,  0.5657905600000001,  0.8760562900000000 ]
  mass: 14.006700
- symbol: N  # 10
  coordinates: [  0.1483413800000000,  0.4342094400000000,  0.6239437100000000 ]
  mass: 14.006700
- symbol: N  # 11
  coordinates: [  0.8983413800000000,  0.1842094400000000,  0.6260562900000000 ]
  mass: 14.006700
- symbol: N  # 12
  coordinates: [  0.3983413800000000,  0.3157905600000000,  0.3739437100000000 ]
  mass: 14.006700
- symbol: N  # 13
  coordinates: [  0.6016586200000000,  0.8157905600000001,  0.1260562900000000 ]
  mass: 14.006700
- symbol: N  # 14
  coordinates: [  0.1016586200000000,  0.6842094399999999,  0.8739437100000000 ]
  mass: 14.006700
- symbol: N  # 15
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.8751223400000000 ]
  mass: 14.006700
- symbol: N  # 16
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.1248776600000000 ]
  mass: 14.006700
- symbol: N  # 17
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.3748776600000000 ]
  mass: 14.006700
- symbol: N  # 18
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1251223400000000 ]
  mass: 14.006700
- symbol: N  # 19
  coordinates: [  0.8516586200000000,  0.0657905600000000,  0.1239437100000000 ]
  mass: 14.006700
- symbol: N  # 20
  coordinates: [  0.3516586200000000,  0.9342094399999999,  0.3760562900000000 ]
  mass: 14.006700
- symbol: N  # 21
  coordinates: [  0.6483413800000000,  0.0657905600000000,  0.3760562900000000 ]
  mass: 14.006700
- symbol: N  # 22
  coordinates: [  0.1483413800000000,  0.9342094399999999,  0.1239437100000000 ]
  mass: 14.006700
- symbol: N  # 23
  coordinates: [  0.8983413800000000,  0.6842094399999999,  0.1260562900000000 ]
  mass: 14.006700
- symbol: N  # 24
  coordinates: [  0.3983413800000000,  0.8157905600000001,  0.8739437100000000 ]
  mass: 14.006700
- symbol: N  # 25
  coordinates: [  0.1016586200000000,  0.3157905600000000,  0.1260562900000000 ]
  mass: 14.006700
- symbol: N  # 26
  coordinates: [  0.6016586200000000,  0.1842094400000000,  0.8739437100000000 ]
  mass: 14.006700
- symbol: N  # 27
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.8751223400000000 ]
  mass: 14.006700
- symbol: N  # 28
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.1248776600000000 ]
  mass: 14.006700
- symbol: N  # 29
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.3748776600000000 ]
  mass: 14.006700
- symbol: N  # 30
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.1251223400000000 ]
  mass: 14.006700
- symbol: N  # 31
  coordinates: [  0.3516586200000000,  0.5657905600000001,  0.1239437100000000 ]
  mass: 14.006700
- symbol: N  # 32
  coordinates: [  0.8516586200000000,  0.4342094400000000,  0.3760562900000000 ]
  mass: 14.006700
- symbol: N  # 33
  coordinates: [  0.1483413800000000,  0.5657905600000001,  0.3760562900000000 ]
  mass: 14.006700
- symbol: N  # 34
  coordinates: [  0.6483413800000000,  0.4342094400000000,  0.1239437100000000 ]
  mass: 14.006700
- symbol: N  # 35
  coordinates: [  0.3983413800000000,  0.1842094400000000,  0.1260562900000000 ]
  mass: 14.006700
- symbol: N  # 36
  coordinates: [  0.8983413800000000,  0.3157905600000000,  0.8739437100000000 ]
  mass: 14.006700
- symbol: N  # 37
  coordinates: [  0.1016586200000000,  0.8157905600000001,  0.6260562900000000 ]
  mass: 14.006700
- symbol: N  # 38
  coordinates: [  0.6016586200000000,  0.6842094399999999,  0.3739437100000000 ]
  mass: 14.006700
- symbol: N  # 39
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.3751223400000000 ]
  mass: 14.006700
- symbol: N  # 40
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.6248776600000000 ]
  mass: 14.006700
- symbol: N  # 41
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8748776600000000 ]
  mass: 14.006700
- symbol: N  # 42
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.6251223400000000 ]
  mass: 14.006700
- symbol: N  # 43
  coordinates: [  0.3516586200000000,  0.0657905600000000,  0.6239437100000000 ]
  mass: 14.006700
- symbol: N  # 44
  coordinates: [  0.8516586200000000,  0.9342094399999999,  0.8760562900000000 ]
  mass: 14.006700
- symbol: N  # 45
  coordinates: [  0.1483413800000000,  0.0657905600000000,  0.8760562900000000 ]
  mass: 14.006700
- symbol: N  # 46
  coordinates: [  0.6483413800000000,  0.9342094399999999,  0.6239437100000000 ]
  mass: 14.006700
- symbol: N  # 47
  coordinates: [  0.3983413800000000,  0.6842094399999999,  0.6260562900000000 ]
  mass: 14.006700
- symbol: N  # 48
  coordinates: [  0.8983413800000000,  0.8157905600000001,  0.3739437100000000 ]
  mass: 14.006700
- symbol: Sr # 49
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 87.620000
- symbol: Sr # 50
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.7500000000000000 ]
  mass: 87.620000
- symbol: Sr # 51
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 87.620000
- symbol: Sr # 52
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.2500000000000000 ]
  mass: 87.620000
- symbol: Sr # 53
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 87.620000
- symbol: Sr # 54
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.2500000000000000 ]
  mass: 87.620000
- symbol: Sr # 55
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 87.620000
- symbol: Sr # 56
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.7500000000000000 ]
  mass: 87.620000
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