Materials id 32755 / La2Te3 / I-42d (122)

Phonon band structure

../../_images/mp-32755-band.png

Phonon DOS

../../_images/mp-32755-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-32755-tprops.png

POSCAR.yaml

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

lattice:
- [     9.5042588699999992,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     9.5042588699999992,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    28.6156841200000009 ] # c
points:
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  mass: 138.905470
- symbol: La # 2
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- symbol: La # 3
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- symbol: La # 4
  coordinates: [  0.8699197500000000,  0.7548291100000000,  0.7905988800000000 ]
  mass: 138.905470
- symbol: La # 5
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.8325532300000000 ]
  mass: 138.905470
- symbol: La # 6
  coordinates: [  0.1300802500000000,  0.2451708900000000,  0.7905988800000000 ]
  mass: 138.905470
- symbol: La # 7
  coordinates: [  0.7500000000000000,  0.1190308400000000,  0.8750000000000000 ]
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- symbol: La # 8
  coordinates: [  0.7451708900000000,  0.3699197500000000,  0.7094011200000000 ]
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- symbol: La # 9
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- symbol: La # 10
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6674467700000000 ]
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- symbol: La # 11
  coordinates: [  0.6190308400000000,  0.7500000000000000,  0.6250000000000000 ]
  mass: 138.905470
- symbol: La # 12
  coordinates: [  0.2548291100000000,  0.6300802500000000,  0.7094011200000000 ]
  mass: 138.905470
- symbol: La # 13
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5825532300000000 ]
  mass: 138.905470
- symbol: La # 14
  coordinates: [  0.2548291100000000,  0.8699197500000000,  0.5405988800000000 ]
  mass: 138.905470
- symbol: La # 15
  coordinates: [  0.8699197500000000,  0.7451708900000000,  0.4594011200000000 ]
  mass: 138.905470
- symbol: La # 16
  coordinates: [  0.7451708900000000,  0.1300802500000000,  0.5405988800000000 ]
  mass: 138.905470
- symbol: La # 17
  coordinates: [  0.6300802500000000,  0.7548291100000000,  0.9594011200000000 ]
  mass: 138.905470
- symbol: La # 18
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.4174467700000000 ]
  mass: 138.905470
- symbol: La # 19
  coordinates: [  0.7500000000000000,  0.3809691600000000,  0.3750000000000000 ]
  mass: 138.905470
- symbol: La # 20
  coordinates: [  0.3699197500000000,  0.2548291100000000,  0.2905988800000000 ]
  mass: 138.905470
- symbol: La # 21
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3325532300000000 ]
  mass: 138.905470
- symbol: La # 22
  coordinates: [  0.6300802500000000,  0.7451708900000000,  0.2905988800000000 ]
  mass: 138.905470
- symbol: La # 23
  coordinates: [  0.2500000000000000,  0.6190308400000000,  0.3750000000000000 ]
  mass: 138.905470
- symbol: La # 24
  coordinates: [  0.2451708900000000,  0.8699197500000000,  0.2094011200000000 ]
  mass: 138.905470
- symbol: La # 25
  coordinates: [  0.8809691600000000,  0.7500000000000000,  0.1250000000000000 ]
  mass: 138.905470
- symbol: La # 26
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.1674467700000000 ]
  mass: 138.905470
- symbol: La # 27
  coordinates: [  0.1190308400000000,  0.2500000000000000,  0.1250000000000000 ]
  mass: 138.905470
- symbol: La # 28
  coordinates: [  0.7548291100000000,  0.1300802500000000,  0.2094011200000000 ]
  mass: 138.905470
- symbol: La # 29
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0825532300000000 ]
  mass: 138.905470
- symbol: La # 30
  coordinates: [  0.7548291100000000,  0.3699197500000000,  0.0405988800000000 ]
  mass: 138.905470
- symbol: La # 31
  coordinates: [  0.3699197500000000,  0.2451708900000000,  0.9594011200000000 ]
  mass: 138.905470
- symbol: La # 32
  coordinates: [  0.2451708900000000,  0.6300802500000000,  0.0405988800000000 ]
  mass: 138.905470
- symbol: Te # 33
  coordinates: [  0.6712509200000000,  0.4227359000000000,  0.9320641600000000 ]
  mass: 127.600000
- symbol: Te # 34
  coordinates: [  0.0760393200000000,  0.1762273200000000,  0.8984929699999999 ]
  mass: 127.600000
- symbol: Te # 35
  coordinates: [  0.3287490800000000,  0.5772640999999999,  0.9320641600000000 ]
  mass: 127.600000
- symbol: Te # 36
  coordinates: [  0.1712509200000000,  0.5772640999999999,  0.8179358400000000 ]
  mass: 127.600000
- symbol: Te # 37
  coordinates: [  0.8287490800000000,  0.4227359000000000,  0.8179358400000000 ]
  mass: 127.600000
- symbol: Te # 38
  coordinates: [  0.9239606800000000,  0.8237726800000000,  0.8984929699999999 ]
  mass: 127.600000
- symbol: Te # 39
  coordinates: [  0.1742964800000000,  0.9201371600000000,  0.7650480600000000 ]
  mass: 127.600000
- symbol: Te # 40
  coordinates: [  0.5760393200000000,  0.8237726800000000,  0.8515070300000001 ]
  mass: 127.600000
- symbol: Te # 41
  coordinates: [  0.5798628400000000,  0.6742964800000000,  0.7349519400000000 ]
  mass: 127.600000
- symbol: Te # 42
  coordinates: [  0.8257035200000000,  0.0798628400000000,  0.7650480600000000 ]
  mass: 127.600000
- symbol: Te # 43
  coordinates: [  0.4239606800000000,  0.1762273200000000,  0.8515070300000001 ]
  mass: 127.600000
- symbol: Te # 44
  coordinates: [  0.6762273200000000,  0.0760393200000000,  0.6484929699999999 ]
  mass: 127.600000
- symbol: Te # 45
  coordinates: [  0.3237726800000000,  0.9239606800000000,  0.6484929699999999 ]
  mass: 127.600000
- symbol: Te # 46
  coordinates: [  0.4201371600000000,  0.3257035200000000,  0.7349519400000000 ]
  mass: 127.600000
- symbol: Te # 47
  coordinates: [  0.6762273200000000,  0.4239606800000000,  0.6015070300000001 ]
  mass: 127.600000
- symbol: Te # 48
  coordinates: [  0.0772641000000000,  0.3287490800000000,  0.6820641600000000 ]
  mass: 127.600000
- symbol: Te # 49
  coordinates: [  0.0772641000000000,  0.1712509200000000,  0.5679358400000000 ]
  mass: 127.600000
- symbol: Te # 50
  coordinates: [  0.3237726800000000,  0.5760393200000000,  0.6015070300000001 ]
  mass: 127.600000
- symbol: Te # 51
  coordinates: [  0.9227359000000001,  0.6712509200000000,  0.6820641600000000 ]
  mass: 127.600000
- symbol: Te # 52
  coordinates: [  0.1742964800000000,  0.5798628400000000,  0.4849519400000000 ]
  mass: 127.600000
- symbol: Te # 53
  coordinates: [  0.8257035200000000,  0.4201371600000000,  0.4849519400000000 ]
  mass: 127.600000
- symbol: Te # 54
  coordinates: [  0.9227359000000001,  0.8287490800000000,  0.5679358400000000 ]
  mass: 127.600000
- symbol: Te # 55
  coordinates: [  0.5798628400000000,  0.8257035200000000,  0.5150480600000000 ]
  mass: 127.600000
- symbol: Te # 56
  coordinates: [  0.4201371600000000,  0.1742964800000000,  0.5150480600000000 ]
  mass: 127.600000
- symbol: Te # 57
  coordinates: [  0.1712509200000000,  0.9227359000000001,  0.4320641600000000 ]
  mass: 127.600000
- symbol: Te # 58
  coordinates: [  0.5760393200000000,  0.6762273200000000,  0.3984929700000000 ]
  mass: 127.600000
- symbol: Te # 59
  coordinates: [  0.8287490800000000,  0.0772641000000000,  0.4320641600000000 ]
  mass: 127.600000
- symbol: Te # 60
  coordinates: [  0.6712509200000000,  0.0772641000000000,  0.3179358400000000 ]
  mass: 127.600000
- symbol: Te # 61
  coordinates: [  0.3287490800000000,  0.9227359000000001,  0.3179358400000000 ]
  mass: 127.600000
- symbol: Te # 62
  coordinates: [  0.4239606800000000,  0.3237726800000000,  0.3984929700000000 ]
  mass: 127.600000
- symbol: Te # 63
  coordinates: [  0.6742964800000000,  0.4201371600000000,  0.2650480600000000 ]
  mass: 127.600000
- symbol: Te # 64
  coordinates: [  0.0760393200000000,  0.3237726800000000,  0.3515070300000000 ]
  mass: 127.600000
- symbol: Te # 65
  coordinates: [  0.0798628400000000,  0.1742964800000000,  0.2349519400000000 ]
  mass: 127.600000
- symbol: Te # 66
  coordinates: [  0.3257035200000000,  0.5798628400000000,  0.2650480600000000 ]
  mass: 127.600000
- symbol: Te # 67
  coordinates: [  0.9239606800000000,  0.6762273200000000,  0.3515070300000000 ]
  mass: 127.600000
- symbol: Te # 68
  coordinates: [  0.1762273200000000,  0.5760393200000000,  0.1484929700000000 ]
  mass: 127.600000
- symbol: Te # 69
  coordinates: [  0.8237726800000000,  0.4239606800000000,  0.1484929700000000 ]
  mass: 127.600000
- symbol: Te # 70
  coordinates: [  0.9201371600000000,  0.8257035200000000,  0.2349519400000000 ]
  mass: 127.600000
- symbol: Te # 71
  coordinates: [  0.1762273200000000,  0.9239606800000000,  0.1015070300000000 ]
  mass: 127.600000
- symbol: Te # 72
  coordinates: [  0.5772640999999999,  0.8287490800000000,  0.1820641600000000 ]
  mass: 127.600000
- symbol: Te # 73
  coordinates: [  0.5772640999999999,  0.6712509200000000,  0.0679358400000000 ]
  mass: 127.600000
- symbol: Te # 74
  coordinates: [  0.8237726800000000,  0.0760393200000000,  0.1015070300000000 ]
  mass: 127.600000
- symbol: Te # 75
  coordinates: [  0.4227359000000000,  0.1712509200000000,  0.1820641600000000 ]
  mass: 127.600000
- symbol: Te # 76
  coordinates: [  0.6742964800000000,  0.0798628400000000,  0.9849519400000000 ]
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- symbol: Te # 77
  coordinates: [  0.3257035200000000,  0.9201371600000000,  0.9849519400000000 ]
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- symbol: Te # 78
  coordinates: [  0.4227359000000000,  0.3287490800000000,  0.0679358400000000 ]
  mass: 127.600000
- symbol: Te # 79
  coordinates: [  0.0798628400000000,  0.3257035200000000,  0.0150480600000000 ]
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- symbol: Te # 80
  coordinates: [  0.9201371600000000,  0.6742964800000000,  0.0150480600000000 ]
  mass: 127.600000
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
- 73
- 74
- 75
- 76
- 77
- 78
- 79
- 80

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