Materials id 5121 / Nd2Te4O11 / bdt

Phonon band structure

../../_images/mp-5121-band.png

Phonon DOS

../../_images/mp-5121-dos.png

Thermal properties at constant volume

../../_images/mp-5121-tprops.png

POSCAR.yaml

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

lattice:
- [    12.5316285100000009,     0.0000000000000000,    -0.1350435900000000 ] # a
- [     0.0000000000000000,     5.2027657400000002,     0.0000000000000000 ] # b
- [    -4.2945036800000000,     0.0000000000000000,    15.6475412800000004 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.0000000000000000,  0.1366155400000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.0000000000000000,  0.8633844600000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.3483762900000000,  0.4417864600000000,  0.3267977300000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.1516237100000000,  0.9417864600000000,  0.1732022700000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.6516237100000000,  0.5582135400000000,  0.6732022700000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.8483762900000000,  0.0582135400000000,  0.8267977300000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.9754060600000000,  0.4116823500000000,  0.3989334800000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.0245939400000000,  0.4116823500000000,  0.1010665200000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.0245939400000000,  0.5883176500000000,  0.6010665200000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.9754060600000000,  0.5883176500000000,  0.8989334800000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.0704046600000000,  0.8817352700000000,  0.4526796000000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.9295953400000000,  0.8817352700000000,  0.0473204000000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.7512272400000000,  0.5684242300000000,  0.8690550600000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.7487727600000000,  0.0684242300000000,  0.6309449400000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.2487727600000000,  0.4315757700000000,  0.1309449400000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.2512272400000000,  0.9315757700000000,  0.3690550600000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.2076511100000000,  0.5411316900000001,  0.9431913600000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.7923488900000000,  0.5411316900000001,  0.5568086400000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.7923488900000000,  0.4588683100000000,  0.0568086400000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.2076511100000000,  0.4588683100000000,  0.4431913600000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.0704046600000000,  0.1182647300000000,  0.9526796000000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.9295953400000000,  0.1182647300000000,  0.5473204000000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.5000000000000000,  0.6366155400000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.5000000000000000,  0.3633844600000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.8483762900000000,  0.9417864600000000,  0.3267977300000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.6516237100000000,  0.4417864600000000,  0.1732022700000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.1516237100000000,  0.0582135400000000,  0.6732022700000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.3483762900000000,  0.5582135400000000,  0.8267977300000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.4754060600000000,  0.9116823500000000,  0.3989334800000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.5245939400000000,  0.9116823500000000,  0.1010665200000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.5245939400000000,  0.0883176500000000,  0.6010665200000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.4754060600000000,  0.0883176500000000,  0.8989334800000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.5704046600000000,  0.3817352700000000,  0.4526796000000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.4295953400000000,  0.3817352700000000,  0.0473204000000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.2512272400000000,  0.0684242300000000,  0.8690550600000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.2487727600000000,  0.5684242300000000,  0.6309449400000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.7487727600000000,  0.9315757700000000,  0.1309449400000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.7512272400000000,  0.4315757700000000,  0.3690550600000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.7076511100000000,  0.0411316900000000,  0.9431913600000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.2923488900000000,  0.0411316900000000,  0.5568086400000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.2923488900000000,  0.9588683099999999,  0.0568086400000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.7076511100000000,  0.9588683099999999,  0.4431913600000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.5704046600000000,  0.6182647300000000,  0.9526796000000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.4295953400000000,  0.6182647300000000,  0.5473204000000000 ]
  mass: 15.999400
- symbol: Te # 45
  coordinates: [  0.1233286000000000,  0.2738585900000000,  0.2035439300000000 ]
  mass: 127.600000
- symbol: Te # 46
  coordinates: [  0.3766714000000000,  0.7738585900000000,  0.2964560700000000 ]
  mass: 127.600000
- symbol: Te # 47
  coordinates: [  0.8766714000000000,  0.7261414100000000,  0.7964560700000000 ]
  mass: 127.600000
- symbol: Te # 48
  coordinates: [  0.6233286000000000,  0.2261414100000000,  0.7035439300000000 ]
  mass: 127.600000
- symbol: Te # 49
  coordinates: [  0.1267734100000000,  0.7166303100000000,  0.3699370300000000 ]
  mass: 127.600000
- symbol: Te # 50
  coordinates: [  0.8732265900000000,  0.7166303100000000,  0.1300629700000000 ]
  mass: 127.600000
- symbol: Te # 51
  coordinates: [  0.8732265900000000,  0.2833696900000000,  0.6300629700000000 ]
  mass: 127.600000
- symbol: Te # 52
  coordinates: [  0.1267734100000000,  0.2833696900000000,  0.8699370300000000 ]
  mass: 127.600000
- symbol: Te # 53
  coordinates: [  0.6233286000000000,  0.7738585900000000,  0.2035439300000000 ]
  mass: 127.600000
- symbol: Te # 54
  coordinates: [  0.8766714000000000,  0.2738585900000000,  0.2964560700000000 ]
  mass: 127.600000
- symbol: Te # 55
  coordinates: [  0.3766714000000000,  0.2261414100000000,  0.7964560700000000 ]
  mass: 127.600000
- symbol: Te # 56
  coordinates: [  0.1233286000000000,  0.7261414100000000,  0.7035439300000000 ]
  mass: 127.600000
- symbol: Te # 57
  coordinates: [  0.6267734100000000,  0.2166303100000000,  0.3699370300000000 ]
  mass: 127.600000
- symbol: Te # 58
  coordinates: [  0.3732265900000000,  0.2166303100000000,  0.1300629700000000 ]
  mass: 127.600000
- symbol: Te # 59
  coordinates: [  0.3732265900000000,  0.7833696900000000,  0.6300629700000000 ]
  mass: 127.600000
- symbol: Te # 60
  coordinates: [  0.6267734100000000,  0.7833696900000000,  0.8699370300000000 ]
  mass: 127.600000
- symbol: Nd # 61
  coordinates: [  0.1182223700000000,  0.7444856000000000,  0.0374880300000000 ]
  mass: 144.242000
- symbol: Nd # 62
  coordinates: [  0.3817776300000000,  0.2444856000000000,  0.4625119700000000 ]
  mass: 144.242000
- symbol: Nd # 63
  coordinates: [  0.8817776300000000,  0.2555144000000000,  0.9625119700000000 ]
  mass: 144.242000
- symbol: Nd # 64
  coordinates: [  0.6182223700000000,  0.7555144000000000,  0.5374880300000000 ]
  mass: 144.242000
- symbol: Nd # 65
  coordinates: [  0.6182223700000000,  0.2444856000000000,  0.0374880300000000 ]
  mass: 144.242000
- symbol: Nd # 66
  coordinates: [  0.8817776300000000,  0.7444856000000000,  0.4625119700000000 ]
  mass: 144.242000
- symbol: Nd # 67
  coordinates: [  0.3817776300000000,  0.7555144000000000,  0.9625119700000000 ]
  mass: 144.242000
- symbol: Nd # 68
  coordinates: [  0.1182223700000000,  0.2555144000000000,  0.5374880300000000 ]
  mass: 144.242000
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

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