Materials id 540598 / Ti4Tl2O9 / C2/m (12)

Phonon band structure

../../_images/mp-540598-band.png

Phonon DOS

../../_images/mp-540598-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-540598-tprops.png

POSCAR.yaml

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

lattice:
- [    18.9678679499999987,     0.0000000000000000,     0.0031527800000000 ] # a
- [     0.0000000000000000,     3.7604841400000000,     0.0000000000000000 ] # b
- [    -3.4382421200000000,     0.0000000000000000,    11.5552066900000003 ] # c
points:
- symbol: Tl # 1
  coordinates: [  0.0825340500000000,  0.5000000000000000,  0.0852458600000000 ]
  mass: 204.383300
- symbol: Tl # 2
  coordinates: [  0.4174659500000000,  0.0000000000000000,  0.9147541400000000 ]
  mass: 204.383300
- symbol: Tl # 3
  coordinates: [  0.0133127100000000,  0.5000000000000000,  0.3174449000000000 ]
  mass: 204.383300
- symbol: Tl # 4
  coordinates: [  0.4866872900000000,  0.0000000000000000,  0.6825551000000000 ]
  mass: 204.383300
- symbol: Tl # 5
  coordinates: [  0.5825340500000000,  0.0000000000000000,  0.0852458600000000 ]
  mass: 204.383300
- symbol: Tl # 6
  coordinates: [  0.9174659500000000,  0.5000000000000000,  0.9147541400000000 ]
  mass: 204.383300
- symbol: Tl # 7
  coordinates: [  0.5133127100000000,  0.0000000000000000,  0.3174449000000000 ]
  mass: 204.383300
- symbol: Tl # 8
  coordinates: [  0.9866872900000000,  0.5000000000000000,  0.6825551000000000 ]
  mass: 204.383300
- symbol: Ti # 9
  coordinates: [  0.2457649700000000,  0.0000000000000000,  0.1677966200000000 ]
  mass: 47.867000
- symbol: Ti # 10
  coordinates: [  0.2542350300000000,  0.5000000000000000,  0.8322033800000000 ]
  mass: 47.867000
- symbol: Ti # 11
  coordinates: [  0.3362397800000000,  0.5000000000000000,  0.3767303800000000 ]
  mass: 47.867000
- symbol: Ti # 12
  coordinates: [  0.1637602200000000,  0.0000000000000000,  0.6232696200000000 ]
  mass: 47.867000
- symbol: Ti # 13
  coordinates: [  0.3728625100000000,  0.5000000000000000,  0.1374779900000000 ]
  mass: 47.867000
- symbol: Ti # 14
  coordinates: [  0.1271374900000000,  0.0000000000000000,  0.8625220100000000 ]
  mass: 47.867000
- symbol: Ti # 15
  coordinates: [  0.2036235700000000,  0.0000000000000000,  0.3970559400000000 ]
  mass: 47.867000
- symbol: Ti # 16
  coordinates: [  0.2963764300000000,  0.5000000000000000,  0.6029440600000000 ]
  mass: 47.867000
- symbol: Ti # 17
  coordinates: [  0.7457649700000000,  0.5000000000000000,  0.1677966200000000 ]
  mass: 47.867000
- symbol: Ti # 18
  coordinates: [  0.7542350300000000,  0.0000000000000000,  0.8322033800000000 ]
  mass: 47.867000
- symbol: Ti # 19
  coordinates: [  0.8362397800000000,  0.0000000000000000,  0.3767303800000000 ]
  mass: 47.867000
- symbol: Ti # 20
  coordinates: [  0.6637602200000000,  0.5000000000000000,  0.6232696200000000 ]
  mass: 47.867000
- symbol: Ti # 21
  coordinates: [  0.8728625100000000,  0.0000000000000000,  0.1374779900000000 ]
  mass: 47.867000
- symbol: Ti # 22
  coordinates: [  0.6271374900000000,  0.5000000000000000,  0.8625220100000000 ]
  mass: 47.867000
- symbol: Ti # 23
  coordinates: [  0.7036235700000000,  0.5000000000000000,  0.3970559400000000 ]
  mass: 47.867000
- symbol: Ti # 24
  coordinates: [  0.7963764300000000,  0.0000000000000000,  0.6029440600000000 ]
  mass: 47.867000
- symbol: O  # 25
  coordinates: [  0.2679605800000000,  0.5000000000000000,  0.2013812500000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.2320394200000000,  0.0000000000000000,  0.7986187500000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.3063314100000000,  0.0000000000000000,  0.3584551100000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.1936685900000000,  0.5000000000000000,  0.6415448900000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.3460727000000000,  0.0000000000000000,  0.1443223200000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.1539273000000000,  0.5000000000000000,  0.8556776800000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.2314130300000000,  0.5000000000000000,  0.4223246300000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.2685869700000000,  0.0000000000000000,  0.5776753700000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.4121993200000000,  0.5000000000000000,  0.3168879200000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.0878006800000000,  0.0000000000000000,  0.6831120800000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.4606435600000000,  0.5000000000000000,  0.1210083700000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.0393564400000000,  0.0000000000000000,  0.8789916300000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.1258031300000000,  0.0000000000000000,  0.4621462500000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.3741968700000000,  0.5000000000000000,  0.5378537500000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.1647283300000000,  0.0000000000000000,  0.2420687500000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.3352716700000000,  0.5000000000000000,  0.7579312499999999 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.1849411300000000,  0.0000000000000000,  0.0264326300000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.3150588700000000,  0.5000000000000000,  0.9735673700000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.7679605800000000,  0.0000000000000000,  0.2013812500000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.7320394200000000,  0.5000000000000000,  0.7986187500000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.8063314100000000,  0.5000000000000000,  0.3584551100000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.6936685900000000,  0.0000000000000000,  0.6415448900000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.8460727000000000,  0.5000000000000000,  0.1443223200000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.6539273000000000,  0.0000000000000000,  0.8556776800000000 ]
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- symbol: O  # 49
  coordinates: [  0.7314130300000000,  0.0000000000000000,  0.4223246300000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.7685869700000000,  0.5000000000000000,  0.5776753700000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.9121993200000000,  0.0000000000000000,  0.3168879200000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.5878006800000000,  0.5000000000000000,  0.6831120800000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.9606435600000000,  0.0000000000000000,  0.1210083700000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.5393564400000000,  0.5000000000000000,  0.8789916300000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.6258031300000000,  0.5000000000000000,  0.4621462500000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.8741968700000000,  0.0000000000000000,  0.5378537500000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.6647283300000000,  0.5000000000000000,  0.2420687500000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.8352716700000000,  0.0000000000000000,  0.7579312499999999 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.6849411300000000,  0.5000000000000000,  0.0264326300000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.8150588700000000,  0.0000000000000000,  0.9735673700000000 ]
  mass: 15.999400
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.

license