Materials id 14288 / Sr3P4 / Fdd2 (43)

Phonon band structure

../../_images/mp-14288-band.png

Phonon DOS

../../_images/mp-14288-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-14288-tprops.png

POSCAR.yaml

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

lattice:
- [    14.1450220899999994,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    17.1918565799999996,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     5.7947157699999998 ] # c
points:
- symbol: P  # 1
  coordinates: [  0.8310456600000000,  0.7510209500000000,  0.4982431500000000 ]
  mass: 30.973762
- symbol: P  # 2
  coordinates: [  0.6689543400000000,  0.7489790500000000,  0.4982431500000000 ]
  mass: 30.973762
- symbol: P  # 3
  coordinates: [  0.9189543400000000,  0.5010209500000000,  0.7482431500000000 ]
  mass: 30.973762
- symbol: P  # 4
  coordinates: [  0.5810456600000000,  0.9989790500000000,  0.7482431500000000 ]
  mass: 30.973762
- symbol: P  # 5
  coordinates: [  0.5907911000000000,  0.6717978100000001,  0.7409335500000001 ]
  mass: 30.973762
- symbol: P  # 6
  coordinates: [  0.9092089000000000,  0.8282021899999999,  0.7409335500000001 ]
  mass: 30.973762
- symbol: P  # 7
  coordinates: [  0.8407911000000000,  0.5782021899999999,  0.9909335500000001 ]
  mass: 30.973762
- symbol: P  # 8
  coordinates: [  0.6592089000000000,  0.9217978100000001,  0.9909335500000001 ]
  mass: 30.973762
- symbol: P  # 9
  coordinates: [  0.8310456600000000,  0.2510209500000000,  0.9982431500000000 ]
  mass: 30.973762
- symbol: P  # 10
  coordinates: [  0.6689543400000000,  0.2489790500000000,  0.9982431500000000 ]
  mass: 30.973762
- symbol: P  # 11
  coordinates: [  0.9189543400000000,  0.0010209500000000,  0.2482431500000000 ]
  mass: 30.973762
- symbol: P  # 12
  coordinates: [  0.5810456600000000,  0.4989790500000000,  0.2482431500000000 ]
  mass: 30.973762
- symbol: P  # 13
  coordinates: [  0.5907911000000000,  0.1717978100000000,  0.2409335500000000 ]
  mass: 30.973762
- symbol: P  # 14
  coordinates: [  0.9092089000000000,  0.3282021900000000,  0.2409335500000000 ]
  mass: 30.973762
- symbol: P  # 15
  coordinates: [  0.8407911000000000,  0.0782021900000000,  0.4909335500000000 ]
  mass: 30.973762
- symbol: P  # 16
  coordinates: [  0.6592089000000000,  0.4217978100000000,  0.4909335500000000 ]
  mass: 30.973762
- symbol: P  # 17
  coordinates: [  0.3310456600000000,  0.7510209500000000,  0.9982431500000000 ]
  mass: 30.973762
- symbol: P  # 18
  coordinates: [  0.1689543400000000,  0.7489790500000000,  0.9982431500000000 ]
  mass: 30.973762
- symbol: P  # 19
  coordinates: [  0.4189543400000000,  0.5010209500000000,  0.2482431500000000 ]
  mass: 30.973762
- symbol: P  # 20
  coordinates: [  0.0810456600000000,  0.9989790500000000,  0.2482431500000000 ]
  mass: 30.973762
- symbol: P  # 21
  coordinates: [  0.0907911000000000,  0.6717978100000001,  0.2409335500000000 ]
  mass: 30.973762
- symbol: P  # 22
  coordinates: [  0.4092089000000000,  0.8282021899999999,  0.2409335500000000 ]
  mass: 30.973762
- symbol: P  # 23
  coordinates: [  0.3407911000000000,  0.5782021899999999,  0.4909335500000000 ]
  mass: 30.973762
- symbol: P  # 24
  coordinates: [  0.1592089000000000,  0.9217978100000001,  0.4909335500000000 ]
  mass: 30.973762
- symbol: P  # 25
  coordinates: [  0.3310456600000000,  0.2510209500000000,  0.4982431500000000 ]
  mass: 30.973762
- symbol: P  # 26
  coordinates: [  0.1689543400000000,  0.2489790500000000,  0.4982431500000000 ]
  mass: 30.973762
- symbol: P  # 27
  coordinates: [  0.4189543400000000,  0.0010209500000000,  0.7482431500000000 ]
  mass: 30.973762
- symbol: P  # 28
  coordinates: [  0.0810456600000000,  0.4989790500000000,  0.7482431500000000 ]
  mass: 30.973762
- symbol: P  # 29
  coordinates: [  0.0907911000000000,  0.1717978100000000,  0.7409335500000001 ]
  mass: 30.973762
- symbol: P  # 30
  coordinates: [  0.4092089000000000,  0.3282021900000000,  0.7409335500000001 ]
  mass: 30.973762
- symbol: P  # 31
  coordinates: [  0.3407911000000000,  0.0782021900000000,  0.9909335500000001 ]
  mass: 30.973762
- symbol: P  # 32
  coordinates: [  0.1592089000000000,  0.4217978100000000,  0.9909335500000001 ]
  mass: 30.973762
- symbol: Sr # 33
  coordinates: [  0.9978230500000000,  0.8315704100000000,  0.2515790700000000 ]
  mass: 87.620000
- symbol: Sr # 34
  coordinates: [  0.5021769500000000,  0.6684295900000000,  0.2515790700000000 ]
  mass: 87.620000
- symbol: Sr # 35
  coordinates: [  0.7521769500000000,  0.5815704100000000,  0.5015790700000000 ]
  mass: 87.620000
- symbol: Sr # 36
  coordinates: [  0.7478230500000000,  0.9184295900000000,  0.5015790700000000 ]
  mass: 87.620000
- symbol: Sr # 37
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.9952884600000000 ]
  mass: 87.620000
- symbol: Sr # 38
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.7452884600000000 ]
  mass: 87.620000
- symbol: Sr # 39
  coordinates: [  0.9978230500000000,  0.3315704100000000,  0.7515790700000000 ]
  mass: 87.620000
- symbol: Sr # 40
  coordinates: [  0.5021769500000000,  0.1684295900000000,  0.7515790700000000 ]
  mass: 87.620000
- symbol: Sr # 41
  coordinates: [  0.7521769500000000,  0.0815704100000000,  0.0015790700000000 ]
  mass: 87.620000
- symbol: Sr # 42
  coordinates: [  0.7478230500000000,  0.4184295900000000,  0.0015790700000000 ]
  mass: 87.620000
- symbol: Sr # 43
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.4952884600000000 ]
  mass: 87.620000
- symbol: Sr # 44
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.2452884600000000 ]
  mass: 87.620000
- symbol: Sr # 45
  coordinates: [  0.4978230500000000,  0.8315704100000000,  0.7515790700000000 ]
  mass: 87.620000
- symbol: Sr # 46
  coordinates: [  0.0021769500000000,  0.6684295900000000,  0.7515790700000000 ]
  mass: 87.620000
- symbol: Sr # 47
  coordinates: [  0.2521769500000000,  0.5815704100000000,  0.0015790700000000 ]
  mass: 87.620000
- symbol: Sr # 48
  coordinates: [  0.2478230500000000,  0.9184295900000000,  0.0015790700000000 ]
  mass: 87.620000
- symbol: Sr # 49
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.4952884600000000 ]
  mass: 87.620000
- symbol: Sr # 50
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.2452884600000000 ]
  mass: 87.620000
- symbol: Sr # 51
  coordinates: [  0.4978230500000000,  0.3315704100000000,  0.2515790700000000 ]
  mass: 87.620000
- symbol: Sr # 52
  coordinates: [  0.0021769500000000,  0.1684295900000000,  0.2515790700000000 ]
  mass: 87.620000
- symbol: Sr # 53
  coordinates: [  0.2521769500000000,  0.0815704100000000,  0.5015790700000000 ]
  mass: 87.620000
- symbol: Sr # 54
  coordinates: [  0.2478230500000000,  0.4184295900000000,  0.5015790700000000 ]
  mass: 87.620000
- symbol: Sr # 55
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.9952884600000000 ]
  mass: 87.620000
- symbol: Sr # 56
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7452884600000000 ]
  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