Materials id 16839 / Na3WN3 / Cc (9)

Phonon band structure

../../_images/mp-16839-band.png

Phonon DOS

../../_images/mp-16839-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-16839-tprops.png

POSCAR.yaml

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

lattice:
- [    13.6933402100000006,     0.0000000000000000,     0.0131791700000000 ] # a
- [     0.0000000000000000,    11.0051842400000002,     0.0000000000000000 ] # b
- [    -2.9040258099999998,     0.0000000000000000,     5.6668572199999998 ] # c
points:
- symbol: N  # 1
  coordinates: [  0.1498018100000000,  0.1994157600000000,  0.0519146300000000 ]
  mass: 14.006700
- symbol: N  # 2
  coordinates: [  0.1498018100000000,  0.8005842399999999,  0.5519146300000000 ]
  mass: 14.006700
- symbol: N  # 3
  coordinates: [  0.8958742400000000,  0.2241450200000000,  0.6659390300000000 ]
  mass: 14.006700
- symbol: N  # 4
  coordinates: [  0.8958742400000000,  0.7758549800000000,  0.1659390300000000 ]
  mass: 14.006700
- symbol: N  # 5
  coordinates: [  0.7553654800000000,  0.6097757000000000,  0.7543267100000000 ]
  mass: 14.006700
- symbol: N  # 6
  coordinates: [  0.7553654800000000,  0.3902243000000000,  0.2543267100000000 ]
  mass: 14.006700
- symbol: N  # 7
  coordinates: [  0.9630552400000000,  0.8671828400000000,  0.6657928800000000 ]
  mass: 14.006700
- symbol: N  # 8
  coordinates: [  0.9630552400000000,  0.1328171600000000,  0.1657928800000000 ]
  mass: 14.006700
- symbol: N  # 9
  coordinates: [  0.9960166900000000,  0.6073940600000000,  0.5915079600000001 ]
  mass: 14.006700
- symbol: N  # 10
  coordinates: [  0.9960166900000000,  0.3926059400000000,  0.0915079600000000 ]
  mass: 14.006700
- symbol: N  # 11
  coordinates: [  0.2016745800000000,  0.3707476500000000,  0.7263252000000000 ]
  mass: 14.006700
- symbol: N  # 12
  coordinates: [  0.2016745800000000,  0.6292523500000000,  0.2263252000000000 ]
  mass: 14.006700
- symbol: N  # 13
  coordinates: [  0.6498018100000000,  0.6994157600000001,  0.0519146300000000 ]
  mass: 14.006700
- symbol: N  # 14
  coordinates: [  0.6498018100000000,  0.3005842400000000,  0.5519146300000000 ]
  mass: 14.006700
- symbol: N  # 15
  coordinates: [  0.3958742400000000,  0.7241450200000000,  0.6659390300000000 ]
  mass: 14.006700
- symbol: N  # 16
  coordinates: [  0.3958742400000000,  0.2758549800000000,  0.1659390300000000 ]
  mass: 14.006700
- symbol: N  # 17
  coordinates: [  0.2553654800000000,  0.1097757000000000,  0.7543267100000000 ]
  mass: 14.006700
- symbol: N  # 18
  coordinates: [  0.2553654800000000,  0.8902243000000000,  0.2543267100000000 ]
  mass: 14.006700
- symbol: N  # 19
  coordinates: [  0.4630552400000000,  0.3671828400000000,  0.6657928800000000 ]
  mass: 14.006700
- symbol: N  # 20
  coordinates: [  0.4630552400000000,  0.6328171600000000,  0.1657928800000000 ]
  mass: 14.006700
- symbol: N  # 21
  coordinates: [  0.4960166900000000,  0.1073940600000000,  0.5915079600000001 ]
  mass: 14.006700
- symbol: N  # 22
  coordinates: [  0.4960166900000000,  0.8926059400000000,  0.0915079600000000 ]
  mass: 14.006700
- symbol: N  # 23
  coordinates: [  0.7016745800000000,  0.8707476500000000,  0.7263252000000000 ]
  mass: 14.006700
- symbol: N  # 24
  coordinates: [  0.7016745800000000,  0.1292523500000000,  0.2263252000000000 ]
  mass: 14.006700
- symbol: Na # 25
  coordinates: [  0.3852630300000000,  0.5354272600000000,  0.3948221800000000 ]
  mass: 22.989769
- symbol: Na # 26
  coordinates: [  0.3852630300000000,  0.4645727400000000,  0.8948221800000000 ]
  mass: 22.989769
- symbol: Na # 27
  coordinates: [  0.6366259000000000,  0.4793477800000000,  0.8655729800000000 ]
  mass: 22.989769
- symbol: Na # 28
  coordinates: [  0.6366259000000000,  0.5206522200000000,  0.3655729800000000 ]
  mass: 22.989769
- symbol: Na # 29
  coordinates: [  0.8769858100000000,  0.4825089700000000,  0.6906234000000000 ]
  mass: 22.989769
- symbol: Na # 30
  coordinates: [  0.8769858100000000,  0.5174910300000000,  0.1906234000000000 ]
  mass: 22.989769
- symbol: Na # 31
  coordinates: [  0.1197707100000000,  0.4847744600000000,  0.9280153500000000 ]
  mass: 22.989769
- symbol: Na # 32
  coordinates: [  0.1197707100000000,  0.5152255400000000,  0.4280153500000000 ]
  mass: 22.989769
- symbol: Na # 33
  coordinates: [  0.0080080200000000,  0.2876919200000000,  0.4690855100000000 ]
  mass: 22.989769
- symbol: Na # 34
  coordinates: [  0.0080080200000000,  0.7123080800000000,  0.9690855100000000 ]
  mass: 22.989769
- symbol: Na # 35
  coordinates: [  0.7664054200000000,  0.7640893900000000,  0.4677709900000000 ]
  mass: 22.989769
- symbol: Na # 36
  coordinates: [  0.7664054200000000,  0.2359106100000000,  0.9677709900000000 ]
  mass: 22.989769
- symbol: Na # 37
  coordinates: [  0.8852630300000000,  0.0354272600000000,  0.3948221800000000 ]
  mass: 22.989769
- symbol: Na # 38
  coordinates: [  0.8852630300000000,  0.9645727400000000,  0.8948221800000000 ]
  mass: 22.989769
- symbol: Na # 39
  coordinates: [  0.1366259000000000,  0.9793477800000000,  0.8655729800000000 ]
  mass: 22.989769
- symbol: Na # 40
  coordinates: [  0.1366259000000000,  0.0206522200000000,  0.3655729800000000 ]
  mass: 22.989769
- symbol: Na # 41
  coordinates: [  0.3769858100000000,  0.9825089700000000,  0.6906234000000000 ]
  mass: 22.989769
- symbol: Na # 42
  coordinates: [  0.3769858100000000,  0.0174910300000000,  0.1906234000000000 ]
  mass: 22.989769
- symbol: Na # 43
  coordinates: [  0.6197707099999999,  0.9847744600000000,  0.9280153500000000 ]
  mass: 22.989769
- symbol: Na # 44
  coordinates: [  0.6197707099999999,  0.0152255400000000,  0.4280153500000000 ]
  mass: 22.989769
- symbol: Na # 45
  coordinates: [  0.5080080200000000,  0.7876919200000000,  0.4690855100000000 ]
  mass: 22.989769
- symbol: Na # 46
  coordinates: [  0.5080080200000000,  0.2123080800000000,  0.9690855100000000 ]
  mass: 22.989769
- symbol: Na # 47
  coordinates: [  0.2664054200000000,  0.2640893900000000,  0.4677709900000000 ]
  mass: 22.989769
- symbol: Na # 48
  coordinates: [  0.2664054200000000,  0.7359106100000000,  0.9677709900000000 ]
  mass: 22.989769
- symbol: W  # 49
  coordinates: [  0.7489603200000000,  0.7402509300000000,  0.9242629999999999 ]
  mass: 183.840000
- symbol: W  # 50
  coordinates: [  0.7489603200000000,  0.2597490700000000,  0.4242630000000000 ]
  mass: 183.840000
- symbol: W  # 51
  coordinates: [  0.0011627000000000,  0.7620396300000000,  0.4922402200000000 ]
  mass: 183.840000
- symbol: W  # 52
  coordinates: [  0.0011627000000000,  0.2379603700000000,  0.9922402200000000 ]
  mass: 183.840000
- symbol: W  # 53
  coordinates: [  0.2489603200000000,  0.2402509300000000,  0.9242629999999999 ]
  mass: 183.840000
- symbol: W  # 54
  coordinates: [  0.2489603200000000,  0.7597490700000000,  0.4242630000000000 ]
  mass: 183.840000
- symbol: W  # 55
  coordinates: [  0.5011627000000000,  0.2620396300000000,  0.4922402200000000 ]
  mass: 183.840000
- symbol: W  # 56
  coordinates: [  0.5011627000000000,  0.7379603700000000,  0.9922402200000000 ]
  mass: 183.840000
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