Materials id 23552 / Er(IO3)3 / P2_1/c (14)

Phonon band structure

../../_images/mp-23552-band.png

Phonon DOS

../../_images/mp-23552-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-23552-tprops.png

POSCAR.yaml

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

lattice:
- [     8.5746433500000006,     0.0000000000000000,     0.0362729400000000 ] # a
- [     0.0000000000000000,     5.8521764699999999,     0.0000000000000000 ] # b
- [    -6.7817458799999999,     0.0000000000000000,    14.6065139700000000 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.3993970300000000,  0.8908438900000000,  0.3272108000000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.6006029700000000,  0.3908438900000000,  0.1727892000000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.6006029700000000,  0.1091561100000000,  0.6727892000000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.3993970300000000,  0.6091561100000000,  0.8272108000000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.6147484600000001,  0.6096264700000000,  0.4697339200000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.3852515400000000,  0.1096264700000000,  0.0302660800000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.3852515400000000,  0.3903735300000000,  0.5302660800000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.6147484600000001,  0.8903735300000000,  0.9697339200000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.4423180900000000,  0.4293088200000000,  0.3066238400000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.5576819100000000,  0.9293088200000000,  0.1933761600000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.5576819100000000,  0.5706911800000000,  0.6933761600000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.4423180900000000,  0.0706911800000000,  0.8066238400000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.8594667600000000,  0.9945557700000000,  0.1348331600000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.1405332400000000,  0.4945557700000000,  0.3651668400000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.1405332400000000,  0.0054442300000000,  0.8651668400000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.8594667600000000,  0.5054442300000000,  0.6348331600000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.1012765700000000,  0.4725276700000000,  0.8768643400000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.8987234300000000,  0.9725276700000000,  0.6231356600000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.8987234300000000,  0.5274723300000000,  0.1231356600000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.1012765700000000,  0.0274723300000000,  0.3768643400000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.6271885500000000,  0.3913711100000000,  0.9889536400000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.3728114500000000,  0.8913711100000000,  0.5110463600000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.3728114500000000,  0.6086288900000000,  0.0110463600000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.6271885500000000,  0.1086288900000000,  0.4889536400000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.1426582400000000,  0.4202722200000000,  0.0576081300000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.8573417600000000,  0.9202722200000000,  0.4423918700000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.8573417600000000,  0.5797277800000000,  0.9423918700000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.1426582400000000,  0.0797277800000000,  0.5576081300000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.1568253500000000,  0.3141474400000000,  0.7435564800000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.8431746500000000,  0.8141474399999999,  0.7564435200000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.8431746500000000,  0.6858525600000001,  0.2564435200000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.1568253500000000,  0.1858525600000000,  0.2435564800000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.1606743500000000,  0.5928589900000000,  0.6118584900000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.8393256500000000,  0.0928589900000000,  0.8881415100000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.8393256500000000,  0.4071410100000000,  0.3881415100000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.1606743500000000,  0.9071410100000000,  0.1118584900000000 ]
  mass: 15.999400
- symbol: I  # 37
  coordinates: [  0.5773942000000000,  0.6829875800000000,  0.3530436800000000 ]
  mass: 126.904470
- symbol: I  # 38
  coordinates: [  0.4226058000000000,  0.1829875800000000,  0.1469563200000000 ]
  mass: 126.904470
- symbol: I  # 39
  coordinates: [  0.4226058000000000,  0.3170124200000000,  0.6469563200000000 ]
  mass: 126.904470
- symbol: I  # 40
  coordinates: [  0.5773942000000000,  0.8170124200000000,  0.8530436800000000 ]
  mass: 126.904470
- symbol: I  # 41
  coordinates: [  0.0815892400000000,  0.8970001900000000,  0.2024473100000000 ]
  mass: 126.904470
- symbol: I  # 42
  coordinates: [  0.9184107600000000,  0.3970001900000000,  0.2975526900000000 ]
  mass: 126.904470
- symbol: I  # 43
  coordinates: [  0.9184107600000000,  0.1029998100000000,  0.7975526900000000 ]
  mass: 126.904470
- symbol: I  # 44
  coordinates: [  0.0815892400000000,  0.6029998100000000,  0.7024473100000000 ]
  mass: 126.904470
- symbol: I  # 45
  coordinates: [  0.1396291000000000,  0.8447442500000000,  0.4773967400000000 ]
  mass: 126.904470
- symbol: I  # 46
  coordinates: [  0.8603709000000000,  0.3447442500000000,  0.0226032600000000 ]
  mass: 126.904470
- symbol: I  # 47
  coordinates: [  0.8603709000000000,  0.1552557500000000,  0.5226032600000000 ]
  mass: 126.904470
- symbol: I  # 48
  coordinates: [  0.1396291000000000,  0.6552557500000000,  0.9773967400000000 ]
  mass: 126.904470
- symbol: Er # 49
  coordinates: [  0.3554968500000000,  0.2128377900000000,  0.3985724200000000 ]
  mass: 167.259000
- symbol: Er # 50
  coordinates: [  0.6445031500000000,  0.7128377900000000,  0.1014275800000000 ]
  mass: 167.259000
- symbol: Er # 51
  coordinates: [  0.6445031500000000,  0.7871622100000000,  0.6014275800000000 ]
  mass: 167.259000
- symbol: Er # 52
  coordinates: [  0.3554968500000000,  0.2871622100000000,  0.8985724200000000 ]
  mass: 167.259000
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

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