Materials id 18337 / Be3N2 / Ia-3 (206)

Phonon band structure

../../_images/mp-18337-band.png

Phonon DOS

../../_images/mp-18337-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-18337-tprops.png

POSCAR.yaml

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

lattice:
- [     8.1183328499999998,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     8.1183328499999998,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     8.1183328499999998 ] # c
points:
- symbol: Be # 1
  coordinates: [  0.1197731900000000,  0.3861364500000000,  0.8541258600000000 ]
  mass: 9.012182
- symbol: Be # 2
  coordinates: [  0.8861364500000000,  0.3541258600000000,  0.6197731900000000 ]
  mass: 9.012182
- symbol: Be # 3
  coordinates: [  0.3541258600000000,  0.6197731900000000,  0.8861364500000000 ]
  mass: 9.012182
- symbol: Be # 4
  coordinates: [  0.1138635500000000,  0.8541258600000000,  0.8802268100000000 ]
  mass: 9.012182
- symbol: Be # 5
  coordinates: [  0.6458741400000000,  0.8802268100000000,  0.8861364500000000 ]
  mass: 9.012182
- symbol: Be # 6
  coordinates: [  0.8861364500000000,  0.6458741400000000,  0.8802268100000000 ]
  mass: 9.012182
- symbol: Be # 7
  coordinates: [  0.1458741400000000,  0.6197731900000000,  0.1138635500000000 ]
  mass: 9.012182
- symbol: Be # 8
  coordinates: [  0.8541258600000000,  0.8802268100000000,  0.1138635500000000 ]
  mass: 9.012182
- symbol: Be # 9
  coordinates: [  0.1138635500000000,  0.1458741400000000,  0.6197731900000000 ]
  mass: 9.012182
- symbol: Be # 10
  coordinates: [  0.1197731900000000,  0.6138635500000000,  0.6458741400000000 ]
  mass: 9.012182
- symbol: Be # 11
  coordinates: [  0.8802268100000000,  0.1138635500000000,  0.8541258600000000 ]
  mass: 9.012182
- symbol: Be # 12
  coordinates: [  0.8802268100000000,  0.8861364500000000,  0.6458741400000000 ]
  mass: 9.012182
- symbol: Be # 13
  coordinates: [  0.3802268100000000,  0.1138635500000000,  0.6458741400000000 ]
  mass: 9.012182
- symbol: Be # 14
  coordinates: [  0.6138635500000000,  0.1458741400000000,  0.8802268100000000 ]
  mass: 9.012182
- symbol: Be # 15
  coordinates: [  0.1458741400000000,  0.8802268100000000,  0.6138635500000000 ]
  mass: 9.012182
- symbol: Be # 16
  coordinates: [  0.3861364500000000,  0.6458741400000000,  0.6197731900000000 ]
  mass: 9.012182
- symbol: Be # 17
  coordinates: [  0.8541258600000000,  0.6197731900000000,  0.6138635500000000 ]
  mass: 9.012182
- symbol: Be # 18
  coordinates: [  0.6138635500000000,  0.8541258600000000,  0.6197731900000000 ]
  mass: 9.012182
- symbol: Be # 19
  coordinates: [  0.3541258600000000,  0.8802268100000000,  0.3861364500000000 ]
  mass: 9.012182
- symbol: Be # 20
  coordinates: [  0.6458741400000000,  0.6197731900000000,  0.3861364500000000 ]
  mass: 9.012182
- symbol: Be # 21
  coordinates: [  0.3861364500000000,  0.3541258600000000,  0.8802268100000000 ]
  mass: 9.012182
- symbol: Be # 22
  coordinates: [  0.3802268100000000,  0.8861364500000000,  0.8541258600000000 ]
  mass: 9.012182
- symbol: Be # 23
  coordinates: [  0.6197731900000000,  0.3861364500000000,  0.6458741400000000 ]
  mass: 9.012182
- symbol: Be # 24
  coordinates: [  0.6197731900000000,  0.6138635500000000,  0.8541258600000000 ]
  mass: 9.012182
- symbol: Be # 25
  coordinates: [  0.6197731900000000,  0.8861364500000000,  0.3541258600000000 ]
  mass: 9.012182
- symbol: Be # 26
  coordinates: [  0.3861364500000000,  0.8541258600000000,  0.1197731900000000 ]
  mass: 9.012182
- symbol: Be # 27
  coordinates: [  0.8541258600000000,  0.1197731900000000,  0.3861364500000000 ]
  mass: 9.012182
- symbol: Be # 28
  coordinates: [  0.6138635500000000,  0.3541258600000000,  0.3802268100000000 ]
  mass: 9.012182
- symbol: Be # 29
  coordinates: [  0.1458741400000000,  0.3802268100000000,  0.3861364500000000 ]
  mass: 9.012182
- symbol: Be # 30
  coordinates: [  0.3861364500000000,  0.1458741400000000,  0.3802268100000000 ]
  mass: 9.012182
- symbol: Be # 31
  coordinates: [  0.6458741400000000,  0.1197731900000000,  0.6138635500000000 ]
  mass: 9.012182
- symbol: Be # 32
  coordinates: [  0.3541258600000000,  0.3802268100000000,  0.6138635500000000 ]
  mass: 9.012182
- symbol: Be # 33
  coordinates: [  0.6138635500000000,  0.6458741400000000,  0.1197731900000000 ]
  mass: 9.012182
- symbol: Be # 34
  coordinates: [  0.6197731900000000,  0.1138635500000000,  0.1458741400000000 ]
  mass: 9.012182
- symbol: Be # 35
  coordinates: [  0.3802268100000000,  0.6138635500000000,  0.3541258600000000 ]
  mass: 9.012182
- symbol: Be # 36
  coordinates: [  0.3802268100000000,  0.3861364500000000,  0.1458741400000000 ]
  mass: 9.012182
- symbol: Be # 37
  coordinates: [  0.8802268100000000,  0.6138635500000000,  0.1458741400000000 ]
  mass: 9.012182
- symbol: Be # 38
  coordinates: [  0.1138635500000000,  0.6458741400000000,  0.3802268100000000 ]
  mass: 9.012182
- symbol: Be # 39
  coordinates: [  0.6458741400000000,  0.3802268100000000,  0.1138635500000000 ]
  mass: 9.012182
- symbol: Be # 40
  coordinates: [  0.8861364500000000,  0.1458741400000000,  0.1197731900000000 ]
  mass: 9.012182
- symbol: Be # 41
  coordinates: [  0.3541258600000000,  0.1197731900000000,  0.1138635500000000 ]
  mass: 9.012182
- symbol: Be # 42
  coordinates: [  0.1138635500000000,  0.3541258600000000,  0.1197731900000000 ]
  mass: 9.012182
- symbol: Be # 43
  coordinates: [  0.8541258600000000,  0.3802268100000000,  0.8861364500000000 ]
  mass: 9.012182
- symbol: Be # 44
  coordinates: [  0.1458741400000000,  0.1197731900000000,  0.8861364500000000 ]
  mass: 9.012182
- symbol: Be # 45
  coordinates: [  0.8861364500000000,  0.8541258600000000,  0.3802268100000000 ]
  mass: 9.012182
- symbol: Be # 46
  coordinates: [  0.8802268100000000,  0.3861364500000000,  0.3541258600000000 ]
  mass: 9.012182
- symbol: Be # 47
  coordinates: [  0.1197731900000000,  0.8861364500000000,  0.1458741400000000 ]
  mass: 9.012182
- symbol: Be # 48
  coordinates: [  0.1197731900000000,  0.1138635500000000,  0.3541258600000000 ]
  mass: 9.012182
- symbol: N  # 49
  coordinates: [  0.2500000000000000,  0.9787622400000000,  0.0000000000000000 ]
  mass: 14.006700
- symbol: N  # 50
  coordinates: [  0.4787622400000000,  0.5000000000000000,  0.7500000000000000 ]
  mass: 14.006700
- symbol: N  # 51
  coordinates: [  0.5000000000000000,  0.7500000000000000,  0.4787622400000000 ]
  mass: 14.006700
- symbol: N  # 52
  coordinates: [  0.0212377600000000,  0.5000000000000000,  0.2500000000000000 ]
  mass: 14.006700
- symbol: N  # 53
  coordinates: [  0.0000000000000000,  0.7500000000000000,  0.5212377600000000 ]
  mass: 14.006700
- symbol: N  # 54
  coordinates: [  0.2500000000000000,  0.0212377600000000,  0.5000000000000000 ]
  mass: 14.006700
- symbol: N  # 55
  coordinates: [  0.2500000000000000,  0.5212377600000000,  0.5000000000000000 ]
  mass: 14.006700
- symbol: N  # 56
  coordinates: [  0.0212377600000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 14.006700
- symbol: N  # 57
  coordinates: [  0.0000000000000000,  0.7500000000000000,  0.0212377600000000 ]
  mass: 14.006700
- symbol: N  # 58
  coordinates: [  0.4787622400000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 14.006700
- symbol: N  # 59
  coordinates: [  0.5000000000000000,  0.7500000000000000,  0.9787622400000000 ]
  mass: 14.006700
- symbol: N  # 60
  coordinates: [  0.2500000000000000,  0.4787622400000000,  0.0000000000000000 ]
  mass: 14.006700
- symbol: N  # 61
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.7500000000000000 ]
  mass: 14.006700
- symbol: N  # 62
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.2500000000000000 ]
  mass: 14.006700
- symbol: N  # 63
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.7500000000000000 ]
  mass: 14.006700
- symbol: N  # 64
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.7500000000000000 ]
  mass: 14.006700
- symbol: N  # 65
  coordinates: [  0.7500000000000000,  0.4787622400000000,  0.5000000000000000 ]
  mass: 14.006700
- symbol: N  # 66
  coordinates: [  0.9787622400000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 14.006700
- symbol: N  # 67
  coordinates: [  0.0000000000000000,  0.2500000000000000,  0.9787622400000000 ]
  mass: 14.006700
- symbol: N  # 68
  coordinates: [  0.5212377600000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 14.006700
- symbol: N  # 69
  coordinates: [  0.5000000000000000,  0.2500000000000000,  0.0212377600000000 ]
  mass: 14.006700
- symbol: N  # 70
  coordinates: [  0.7500000000000000,  0.5212377600000000,  0.0000000000000000 ]
  mass: 14.006700
- symbol: N  # 71
  coordinates: [  0.7500000000000000,  0.0212377600000000,  0.0000000000000000 ]
  mass: 14.006700
- symbol: N  # 72
  coordinates: [  0.5212377600000000,  0.5000000000000000,  0.2500000000000000 ]
  mass: 14.006700
- symbol: N  # 73
  coordinates: [  0.5000000000000000,  0.2500000000000000,  0.5212377600000000 ]
  mass: 14.006700
- symbol: N  # 74
  coordinates: [  0.9787622400000000,  0.5000000000000000,  0.7500000000000000 ]
  mass: 14.006700
- symbol: N  # 75
  coordinates: [  0.0000000000000000,  0.2500000000000000,  0.4787622400000000 ]
  mass: 14.006700
- symbol: N  # 76
  coordinates: [  0.7500000000000000,  0.9787622400000000,  0.5000000000000000 ]
  mass: 14.006700
- symbol: N  # 77
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.2500000000000000 ]
  mass: 14.006700
- symbol: N  # 78
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.7500000000000000 ]
  mass: 14.006700
- symbol: N  # 79
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.2500000000000000 ]
  mass: 14.006700
- symbol: N  # 80
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.2500000000000000 ]
  mass: 14.006700
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
- 73
- 74
- 75
- 76
- 77
- 78
- 79
- 80

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