Materials id 568803 / Mg(B6C)2 / Imma (74)

Phonon band structure

../../_images/mp-568803-band.png

Phonon DOS

../../_images/mp-568803-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-568803-tprops.png

POSCAR.yaml

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

lattice:
- [     5.5902304400000000,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     9.7742826699999998,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     7.9107113900000003 ] # c
points:
- symbol: Mg # 1
  coordinates: [  0.5000000000000000,  0.2500000000000000,  0.3597232900000000 ]
  mass: 24.305000
- symbol: Mg # 2
  coordinates: [  0.5000000000000000,  0.7500000000000000,  0.6402767100000000 ]
  mass: 24.305000
- symbol: Mg # 3
  coordinates: [  0.0000000000000000,  0.7500000000000000,  0.8597232900000000 ]
  mass: 24.305000
- symbol: Mg # 4
  coordinates: [  0.0000000000000000,  0.2500000000000000,  0.1402767100000000 ]
  mass: 24.305000
- symbol: B  # 5
  coordinates: [  0.2613005900000000,  0.9148648700000001,  0.4477835800000000 ]
  mass: 10.811000
- symbol: B  # 6
  coordinates: [  0.0000000000000000,  0.0937792400000000,  0.6819521500000000 ]
  mass: 10.811000
- symbol: B  # 7
  coordinates: [  0.3384140600000000,  0.0640580000000000,  0.1603592000000000 ]
  mass: 10.811000
- symbol: B  # 8
  coordinates: [  0.7386994099999999,  0.4148648700000000,  0.5522164200000000 ]
  mass: 10.811000
- symbol: B  # 9
  coordinates: [  0.2613005900000000,  0.0851351300000000,  0.5522164200000000 ]
  mass: 10.811000
- symbol: B  # 10
  coordinates: [  0.2613005900000000,  0.5851351299999999,  0.4477835800000000 ]
  mass: 10.811000
- symbol: B  # 11
  coordinates: [  0.8384140600000000,  0.9359420000000001,  0.6603592000000000 ]
  mass: 10.811000
- symbol: B  # 12
  coordinates: [  0.0000000000000000,  0.9062207600000000,  0.3180478500000000 ]
  mass: 10.811000
- symbol: B  # 13
  coordinates: [  0.7386994099999999,  0.0851351300000000,  0.5522164200000000 ]
  mass: 10.811000
- symbol: B  # 14
  coordinates: [  0.0000000000000000,  0.1666911100000000,  0.4797512400000000 ]
  mass: 10.811000
- symbol: B  # 15
  coordinates: [  0.1615859400000000,  0.0640580000000000,  0.3396408000000000 ]
  mass: 10.811000
- symbol: B  # 16
  coordinates: [  0.0000000000000000,  0.6666911100000000,  0.5202487600000000 ]
  mass: 10.811000
- symbol: B  # 17
  coordinates: [  0.7386994099999999,  0.5851351299999999,  0.4477835800000000 ]
  mass: 10.811000
- symbol: B  # 18
  coordinates: [  0.5000000000000000,  0.0937792400000000,  0.8180478500000000 ]
  mass: 10.811000
- symbol: B  # 19
  coordinates: [  0.8384140600000000,  0.0640580000000000,  0.3396408000000000 ]
  mass: 10.811000
- symbol: B  # 20
  coordinates: [  0.7386994099999999,  0.9148648700000001,  0.4477835800000000 ]
  mass: 10.811000
- symbol: B  # 21
  coordinates: [  0.1615859400000000,  0.9359420000000001,  0.6603592000000000 ]
  mass: 10.811000
- symbol: B  # 22
  coordinates: [  0.6615859400000000,  0.0640580000000000,  0.1603592000000000 ]
  mass: 10.811000
- symbol: B  # 23
  coordinates: [  0.3384140600000000,  0.9359420000000001,  0.8396408000000000 ]
  mass: 10.811000
- symbol: B  # 24
  coordinates: [  0.5000000000000000,  0.9062207600000000,  0.1819521500000000 ]
  mass: 10.811000
- symbol: B  # 25
  coordinates: [  0.0000000000000000,  0.8333088900000000,  0.5202487600000000 ]
  mass: 10.811000
- symbol: B  # 26
  coordinates: [  0.6615859400000000,  0.9359420000000001,  0.8396408000000000 ]
  mass: 10.811000
- symbol: B  # 27
  coordinates: [  0.0000000000000000,  0.3333088900000000,  0.4797512400000000 ]
  mass: 10.811000
- symbol: B  # 28
  coordinates: [  0.2613005900000000,  0.4148648700000000,  0.5522164200000000 ]
  mass: 10.811000
- symbol: B  # 29
  coordinates: [  0.7613005900000001,  0.4148648700000000,  0.9477835800000000 ]
  mass: 10.811000
- symbol: B  # 30
  coordinates: [  0.5000000000000000,  0.5937792400000000,  0.1819521500000000 ]
  mass: 10.811000
- symbol: B  # 31
  coordinates: [  0.8384140600000000,  0.5640579999999999,  0.6603592000000000 ]
  mass: 10.811000
- symbol: B  # 32
  coordinates: [  0.2386994100000000,  0.9148648700000001,  0.0522164200000000 ]
  mass: 10.811000
- symbol: B  # 33
  coordinates: [  0.7613005900000001,  0.5851351299999999,  0.0522164200000000 ]
  mass: 10.811000
- symbol: B  # 34
  coordinates: [  0.7613005900000001,  0.0851351300000000,  0.9477835800000000 ]
  mass: 10.811000
- symbol: B  # 35
  coordinates: [  0.3384140600000000,  0.4359420000000000,  0.1603592000000000 ]
  mass: 10.811000
- symbol: B  # 36
  coordinates: [  0.5000000000000000,  0.4062207600000000,  0.8180478500000000 ]
  mass: 10.811000
- symbol: B  # 37
  coordinates: [  0.2386994100000000,  0.5851351299999999,  0.0522164200000000 ]
  mass: 10.811000
- symbol: B  # 38
  coordinates: [  0.5000000000000000,  0.6666911100000000,  0.9797512400000000 ]
  mass: 10.811000
- symbol: B  # 39
  coordinates: [  0.6615859400000000,  0.5640579999999999,  0.8396408000000000 ]
  mass: 10.811000
- symbol: B  # 40
  coordinates: [  0.5000000000000000,  0.1666911100000000,  0.0202487600000000 ]
  mass: 10.811000
- symbol: B  # 41
  coordinates: [  0.2386994100000000,  0.0851351300000000,  0.9477835800000000 ]
  mass: 10.811000
- symbol: B  # 42
  coordinates: [  0.0000000000000000,  0.5937792400000000,  0.3180478500000000 ]
  mass: 10.811000
- symbol: B  # 43
  coordinates: [  0.3384140600000000,  0.5640579999999999,  0.8396408000000000 ]
  mass: 10.811000
- symbol: B  # 44
  coordinates: [  0.2386994100000000,  0.4148648700000000,  0.9477835800000000 ]
  mass: 10.811000
- symbol: B  # 45
  coordinates: [  0.6615859400000000,  0.4359420000000000,  0.1603592000000000 ]
  mass: 10.811000
- symbol: B  # 46
  coordinates: [  0.1615859400000000,  0.5640579999999999,  0.6603592000000000 ]
  mass: 10.811000
- symbol: B  # 47
  coordinates: [  0.8384140600000000,  0.4359420000000000,  0.3396408000000000 ]
  mass: 10.811000
- symbol: B  # 48
  coordinates: [  0.0000000000000000,  0.4062207600000000,  0.6819521500000000 ]
  mass: 10.811000
- symbol: B  # 49
  coordinates: [  0.5000000000000000,  0.3333088900000000,  0.0202487600000000 ]
  mass: 10.811000
- symbol: B  # 50
  coordinates: [  0.1615859400000000,  0.4359420000000000,  0.3396408000000000 ]
  mass: 10.811000
- symbol: B  # 51
  coordinates: [  0.5000000000000000,  0.8333088900000000,  0.9797512400000000 ]
  mass: 10.811000
- symbol: B  # 52
  coordinates: [  0.7613005900000001,  0.9148648700000001,  0.0522164200000000 ]
  mass: 10.811000
- symbol: C  # 53
  coordinates: [  0.5000000000000000,  0.6632332000000000,  0.3708581500000000 ]
  mass: 12.010700
- symbol: C  # 54
  coordinates: [  0.5000000000000000,  0.1632332000000000,  0.6291418500000000 ]
  mass: 12.010700
- symbol: C  # 55
  coordinates: [  0.5000000000000000,  0.8367668000000000,  0.3708581500000000 ]
  mass: 12.010700
- symbol: C  # 56
  coordinates: [  0.5000000000000000,  0.3367668000000000,  0.6291418500000000 ]
  mass: 12.010700
- symbol: C  # 57
  coordinates: [  0.0000000000000000,  0.1632332000000000,  0.8708581500000000 ]
  mass: 12.010700
- symbol: C  # 58
  coordinates: [  0.0000000000000000,  0.6632332000000000,  0.1291418500000000 ]
  mass: 12.010700
- symbol: C  # 59
  coordinates: [  0.0000000000000000,  0.3367668000000000,  0.8708581500000000 ]
  mass: 12.010700
- symbol: C  # 60
  coordinates: [  0.0000000000000000,  0.8367668000000000,  0.1291418500000000 ]
  mass: 12.010700
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

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.

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