Materials id 16847 / K3Na2SnP3 / Cmce (64)

Phonon band structure

../../_images/mp-16847-band.png

Phonon DOS

../../_images/mp-16847-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-16847-tprops.png

POSCAR.yaml

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

lattice:
- [    19.8400797699999991,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     6.6231635100000004,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    14.9707527599999999 ] # c
points:
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  mass: 22.989769
- symbol: Na # 2
  coordinates: [  0.9192000500000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 3
  coordinates: [  0.9192000500000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 4
  coordinates: [  0.5807999500000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 5
  coordinates: [  0.7445031500000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 6
  coordinates: [  0.7554968500000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 7
  coordinates: [  0.7554968500000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 8
  coordinates: [  0.7445031500000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 9
  coordinates: [  0.0807999500000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 10
  coordinates: [  0.4192000500000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 11
  coordinates: [  0.4192000500000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 12
  coordinates: [  0.0807999500000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 13
  coordinates: [  0.2445031500000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 14
  coordinates: [  0.2554968500000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 15
  coordinates: [  0.2554968500000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 16
  coordinates: [  0.2445031500000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: P  # 17
  coordinates: [  0.8420089900000000,  0.2195596100000000,  0.1040841500000000 ]
  mass: 30.973762
- symbol: P  # 18
  coordinates: [  0.8420089900000000,  0.7804403900000000,  0.8959158500000000 ]
  mass: 30.973762
- symbol: P  # 19
  coordinates: [  0.6579910100000000,  0.7804403900000000,  0.6040841500000000 ]
  mass: 30.973762
- symbol: P  # 20
  coordinates: [  0.8420089900000000,  0.2804403900000000,  0.6040841500000000 ]
  mass: 30.973762
- symbol: P  # 21
  coordinates: [  0.6579910100000000,  0.2804403900000000,  0.8959158500000000 ]
  mass: 30.973762
- symbol: P  # 22
  coordinates: [  0.6579910100000000,  0.7195596100000000,  0.1040841500000000 ]
  mass: 30.973762
- symbol: P  # 23
  coordinates: [  0.8420089900000000,  0.7195596100000000,  0.3959158500000000 ]
  mass: 30.973762
- symbol: P  # 24
  coordinates: [  0.5000000000000000,  0.2031901000000000,  0.5929934400000000 ]
  mass: 30.973762
- symbol: P  # 25
  coordinates: [  0.5000000000000000,  0.7031901000000000,  0.9070065600000000 ]
  mass: 30.973762
- symbol: P  # 26
  coordinates: [  0.5000000000000000,  0.2968099000000000,  0.0929934400000000 ]
  mass: 30.973762
- symbol: P  # 27
  coordinates: [  0.6579910100000000,  0.2195596100000000,  0.3959158500000000 ]
  mass: 30.973762
- symbol: P  # 28
  coordinates: [  0.5000000000000000,  0.7968099000000000,  0.4070065600000000 ]
  mass: 30.973762
- symbol: P  # 29
  coordinates: [  0.3420089900000000,  0.7195596100000000,  0.1040841500000000 ]
  mass: 30.973762
- symbol: P  # 30
  coordinates: [  0.3420089900000000,  0.2804403900000000,  0.8959158500000000 ]
  mass: 30.973762
- symbol: P  # 31
  coordinates: [  0.1579910100000000,  0.2804403900000000,  0.6040841500000000 ]
  mass: 30.973762
- symbol: P  # 32
  coordinates: [  0.3420089900000000,  0.7804403900000000,  0.6040841500000000 ]
  mass: 30.973762
- symbol: P  # 33
  coordinates: [  0.1579910100000000,  0.7804403900000000,  0.8959158500000000 ]
  mass: 30.973762
- symbol: P  # 34
  coordinates: [  0.1579910100000000,  0.2195596100000000,  0.1040841500000000 ]
  mass: 30.973762
- symbol: P  # 35
  coordinates: [  0.3420089900000000,  0.2195596100000000,  0.3959158500000000 ]
  mass: 30.973762
- symbol: P  # 36
  coordinates: [  0.0000000000000000,  0.7031901000000000,  0.5929934400000000 ]
  mass: 30.973762
- symbol: P  # 37
  coordinates: [  0.0000000000000000,  0.2031901000000000,  0.9070065600000000 ]
  mass: 30.973762
- symbol: P  # 38
  coordinates: [  0.0000000000000000,  0.7968099000000000,  0.0929934400000000 ]
  mass: 30.973762
- symbol: P  # 39
  coordinates: [  0.1579910100000000,  0.7195596100000000,  0.3959158500000000 ]
  mass: 30.973762
- symbol: P  # 40
  coordinates: [  0.0000000000000000,  0.2968099000000000,  0.4070065600000000 ]
  mass: 30.973762
- symbol: K  # 41
  coordinates: [  0.6670679700000000,  0.2699699600000000,  0.6767185300000000 ]
  mass: 39.098300
- symbol: K  # 42
  coordinates: [  0.5000000000000000,  0.7383986000000000,  0.6802755600000000 ]
  mass: 39.098300
- symbol: K  # 43
  coordinates: [  0.5000000000000000,  0.2383986000000000,  0.8197244400000000 ]
  mass: 39.098300
- symbol: K  # 44
  coordinates: [  0.5000000000000000,  0.7616014000000000,  0.1802755600000000 ]
  mass: 39.098300
- symbol: K  # 45
  coordinates: [  0.8329320300000000,  0.2699699600000000,  0.8232814700000000 ]
  mass: 39.098300
- symbol: K  # 46
  coordinates: [  0.6670679700000000,  0.7300300400000000,  0.3232814700000000 ]
  mass: 39.098300
- symbol: K  # 47
  coordinates: [  0.8329320300000000,  0.7300300400000000,  0.1767185300000000 ]
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- symbol: K  # 48
  coordinates: [  0.6670679700000000,  0.2300300400000000,  0.1767185300000000 ]
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- symbol: K  # 49
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- symbol: K  # 50
  coordinates: [  0.8329320300000000,  0.7699699600000000,  0.6767185300000000 ]
  mass: 39.098300
- symbol: K  # 51
  coordinates: [  0.6670679700000000,  0.7699699600000000,  0.8232814700000000 ]
  mass: 39.098300
- symbol: K  # 52
  coordinates: [  0.5000000000000000,  0.2616014000000000,  0.3197244400000000 ]
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- symbol: K  # 53
  coordinates: [  0.1670679700000000,  0.7699699600000000,  0.6767185300000000 ]
  mass: 39.098300
- symbol: K  # 54
  coordinates: [  0.0000000000000000,  0.2383986000000000,  0.6802755600000000 ]
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- symbol: K  # 55
  coordinates: [  0.0000000000000000,  0.7383986000000000,  0.8197244400000000 ]
  mass: 39.098300
- symbol: K  # 56
  coordinates: [  0.0000000000000000,  0.2616014000000000,  0.1802755600000000 ]
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- symbol: K  # 57
  coordinates: [  0.3329320300000000,  0.7699699600000000,  0.8232814700000000 ]
  mass: 39.098300
- symbol: K  # 58
  coordinates: [  0.1670679700000000,  0.2300300400000000,  0.3232814700000000 ]
  mass: 39.098300
- symbol: K  # 59
  coordinates: [  0.3329320300000000,  0.2300300400000000,  0.1767185300000000 ]
  mass: 39.098300
- symbol: K  # 60
  coordinates: [  0.1670679700000000,  0.7300300400000000,  0.1767185300000000 ]
  mass: 39.098300
- symbol: K  # 61
  coordinates: [  0.3329320300000000,  0.7300300400000000,  0.3232814700000000 ]
  mass: 39.098300
- symbol: K  # 62
  coordinates: [  0.3329320300000000,  0.2699699600000000,  0.6767185300000000 ]
  mass: 39.098300
- symbol: K  # 63
  coordinates: [  0.1670679700000000,  0.2699699600000000,  0.8232814700000000 ]
  mass: 39.098300
- symbol: K  # 64
  coordinates: [  0.0000000000000000,  0.7616014000000000,  0.3197244400000000 ]
  mass: 39.098300
- symbol: Sn # 65
  coordinates: [  0.9116644900000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 118.710000
- symbol: Sn # 66
  coordinates: [  0.5883355100000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 118.710000
- symbol: Sn # 67
  coordinates: [  0.5883355100000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 118.710000
- symbol: Sn # 68
  coordinates: [  0.9116644900000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 118.710000
- symbol: Sn # 69
  coordinates: [  0.4116644900000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 118.710000
- symbol: Sn # 70
  coordinates: [  0.0883355100000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 118.710000
- symbol: Sn # 71
  coordinates: [  0.0883355100000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 118.710000
- symbol: Sn # 72
  coordinates: [  0.4116644900000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 118.710000
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

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