Materials id 23614 / SrNb2Bi2O9 / Cmc2_1 (36)

Phonon band structure

../../_images/mp-23614-band.png

Phonon DOS

../../_images/mp-23614-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-23614-tprops.png

POSCAR.yaml

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

lattice:
- [    24.9456284900000007,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     5.5665753799999997,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     5.5784755400000003 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.4334924000000000,  0.9750537500000001,  0.2755917400000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.0665076000000000,  0.5249462499999999,  0.7755917400000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.4334924000000000,  0.0249462500000000,  0.7755917400000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.0665076000000000,  0.4750537500000000,  0.2755917400000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.4129467900000000,  0.4625696500000000,  0.3329401600000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.0870532100000000,  0.0374303500000000,  0.8329401600000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.4129467900000000,  0.5374303499999999,  0.8329401600000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.0870532100000000,  0.9625696500000001,  0.3329401600000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.2519227000000000,  0.4870396000000000,  0.2288397700000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.2480773000000000,  0.0129604000000000,  0.7288397700000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.0000000000000000,  0.1946565400000000,  0.5580302100000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.0000000000000000,  0.8053434600000000,  0.0580302100000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.3423234300000000,  0.8269884400000000,  0.5548553400000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.1576765700000000,  0.6730115600000000,  0.0548553400000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.3423234300000000,  0.1730115600000000,  0.0548553400000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.1576765700000000,  0.3269884400000000,  0.5548553400000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.2480773000000000,  0.9870396000000000,  0.2288397700000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.2519227000000000,  0.5129604000000000,  0.7288397700000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.9334924000000000,  0.4750537500000000,  0.2755917400000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.5665076000000000,  0.0249462500000000,  0.7755917400000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.9334924000000000,  0.5249462499999999,  0.7755917400000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.5665076000000000,  0.9750537500000001,  0.2755917400000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.9129467900000000,  0.9625696500000001,  0.3329401600000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.5870532100000000,  0.5374303499999999,  0.8329401600000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.9129467900000000,  0.0374303500000000,  0.8329401600000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.5870532100000000,  0.4625696500000000,  0.3329401600000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.7519227000000001,  0.9870396000000000,  0.2288397700000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.7480772999999999,  0.5129604000000000,  0.7288397700000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.5000000000000000,  0.6946565400000000,  0.5580302100000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.5000000000000000,  0.3053434600000000,  0.0580302100000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.8423234300000000,  0.3269884400000000,  0.5548553400000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.6576765700000000,  0.1730115600000000,  0.0548553400000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.8423234300000000,  0.6730115600000000,  0.0548553400000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.6576765700000000,  0.8269884400000000,  0.5548553400000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.7480772999999999,  0.4870396000000000,  0.2288397700000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.7519227000000001,  0.0129604000000000,  0.7288397700000000 ]
  mass: 15.999400
- symbol: Sr # 37
  coordinates: [  0.0000000000000000,  0.2525426100000000,  0.0141244500000000 ]
  mass: 87.620000
- symbol: Sr # 38
  coordinates: [  0.0000000000000000,  0.7474573900000000,  0.5141244500000000 ]
  mass: 87.620000
- symbol: Sr # 39
  coordinates: [  0.5000000000000000,  0.7525426100000000,  0.0141244500000000 ]
  mass: 87.620000
- symbol: Sr # 40
  coordinates: [  0.5000000000000000,  0.2474573900000000,  0.5141244500000000 ]
  mass: 87.620000
- symbol: Nb # 41
  coordinates: [  0.4159951300000000,  0.2513476700000000,  0.0259352500000000 ]
  mass: 92.906380
- symbol: Nb # 42
  coordinates: [  0.4159951300000000,  0.7486523300000000,  0.5259352500000000 ]
  mass: 92.906380
- symbol: Nb # 43
  coordinates: [  0.0840048700000000,  0.7513476700000000,  0.0259352500000000 ]
  mass: 92.906380
- symbol: Nb # 44
  coordinates: [  0.0840048700000000,  0.2486523300000000,  0.5259352500000000 ]
  mass: 92.906380
- symbol: Nb # 45
  coordinates: [  0.9159951300000000,  0.7513476700000000,  0.0259352500000000 ]
  mass: 92.906380
- symbol: Nb # 46
  coordinates: [  0.9159951300000000,  0.2486523300000000,  0.5259352500000000 ]
  mass: 92.906380
- symbol: Nb # 47
  coordinates: [  0.5840048700000000,  0.2513476700000000,  0.0259352500000000 ]
  mass: 92.906380
- symbol: Nb # 48
  coordinates: [  0.5840048700000000,  0.7486523300000000,  0.5259352500000000 ]
  mass: 92.906380
- symbol: Bi # 49
  coordinates: [  0.2999245600000000,  0.7817183400000000,  0.9487604100000000 ]
  mass: 208.980400
- symbol: Bi # 50
  coordinates: [  0.2000754400000000,  0.7182816600000000,  0.4487604100000000 ]
  mass: 208.980400
- symbol: Bi # 51
  coordinates: [  0.2999245600000000,  0.2182816600000000,  0.4487604100000000 ]
  mass: 208.980400
- symbol: Bi # 52
  coordinates: [  0.2000754400000000,  0.2817183400000000,  0.9487604100000000 ]
  mass: 208.980400
- symbol: Bi # 53
  coordinates: [  0.7999245600000000,  0.2817183400000000,  0.9487604100000000 ]
  mass: 208.980400
- symbol: Bi # 54
  coordinates: [  0.7000754400000000,  0.2182816600000000,  0.4487604100000000 ]
  mass: 208.980400
- symbol: Bi # 55
  coordinates: [  0.7999245600000000,  0.7182816600000000,  0.4487604100000000 ]
  mass: 208.980400
- symbol: Bi # 56
  coordinates: [  0.7000754400000000,  0.7817183400000000,  0.9487604100000000 ]
  mass: 208.980400
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