Materials id 608653 / As2Pb2S5 / P2_1 (4)

Phonon band structure

../../_images/mp-608653-band.png

Phonon DOS

../../_images/mp-608653-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-608653-tprops.png

POSCAR.yaml

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

lattice:
- [     7.8054471100000002,     0.0000000000000000,     0.0243775100000000 ] # a
- [     0.0000000000000000,    25.6005781500000005,     0.0000000000000000 ] # b
- [     0.0316370200000000,     0.0000000000000000,     8.1907038599999993 ] # c
points:
- symbol: As # 1
  coordinates: [  0.9501782500000000,  0.4512269800000000,  0.0646972300000000 ]
  mass: 74.921600
- symbol: As # 2
  coordinates: [  0.2010020000000000,  0.3495485100000000,  0.8694074899999999 ]
  mass: 74.921600
- symbol: As # 3
  coordinates: [  0.0618141200000000,  0.9599178300000000,  0.3826880800000000 ]
  mass: 74.921600
- symbol: As # 4
  coordinates: [  0.6075037000000000,  0.3625409300000000,  0.1276812700000000 ]
  mass: 74.921600
- symbol: As # 5
  coordinates: [  0.9381858800000000,  0.4599178300000000,  0.6173119200000000 ]
  mass: 74.921600
- symbol: As # 6
  coordinates: [  0.4463348200000000,  0.6419955800000000,  0.6482618500000000 ]
  mass: 74.921600
- symbol: As # 7
  coordinates: [  0.0498217500000000,  0.9512269800000001,  0.9353027700000000 ]
  mass: 74.921600
- symbol: As # 8
  coordinates: [  0.3924963000000000,  0.8625409300000000,  0.8723187300000000 ]
  mass: 74.921600
- symbol: As # 9
  coordinates: [  0.6099175900000000,  0.3536799700000000,  0.5564919300000000 ]
  mass: 74.921600
- symbol: As # 10
  coordinates: [  0.7989980000000000,  0.8495485100000000,  0.1305925100000000 ]
  mass: 74.921600
- symbol: As # 11
  coordinates: [  0.3900824100000000,  0.8536799700000000,  0.4435080700000000 ]
  mass: 74.921600
- symbol: As # 12
  coordinates: [  0.4424859300000000,  0.6341743800000000,  0.1297664000000000 ]
  mass: 74.921600
- symbol: As # 13
  coordinates: [  0.5536651800000000,  0.1419955800000000,  0.3517381500000000 ]
  mass: 74.921600
- symbol: As # 14
  coordinates: [  0.8650907400000000,  0.2354338400000000,  0.3798870400000000 ]
  mass: 74.921600
- symbol: As # 15
  coordinates: [  0.5575140700000000,  0.1341743800000000,  0.8702336000000001 ]
  mass: 74.921600
- symbol: As # 16
  coordinates: [  0.1349092600000000,  0.7354338400000000,  0.6201129600000000 ]
  mass: 74.921600
- symbol: Pb # 17
  coordinates: [  0.0092630800000000,  0.5938798900000000,  0.8822995300000001 ]
  mass: 207.200000
- symbol: Pb # 18
  coordinates: [  0.2917171400000000,  0.2274699900000000,  0.1066011200000000 ]
  mass: 207.200000
- symbol: Pb # 19
  coordinates: [  0.4798698900000000,  0.9980312700000000,  0.1293622500000000 ]
  mass: 207.200000
- symbol: Pb # 20
  coordinates: [  0.7082828600000000,  0.7274699900000000,  0.8933988800000000 ]
  mass: 207.200000
- symbol: Pb # 21
  coordinates: [  0.9907369200000000,  0.0938798900000000,  0.1177004700000000 ]
  mass: 207.200000
- symbol: Pb # 22
  coordinates: [  0.6913084700000000,  0.7260926800000000,  0.3724012900000000 ]
  mass: 207.200000
- symbol: Pb # 23
  coordinates: [  0.5081610700000000,  0.4984499000000000,  0.3761872500000000 ]
  mass: 207.200000
- symbol: Pb # 24
  coordinates: [  0.0132771700000000,  0.5934809599999999,  0.3714730200000000 ]
  mass: 207.200000
- symbol: Pb # 25
  coordinates: [  0.8355892600000000,  0.2536325700000000,  0.8636030800000000 ]
  mass: 207.200000
- symbol: Pb # 26
  coordinates: [  0.1644107400000000,  0.7536325699999999,  0.1363969200000000 ]
  mass: 207.200000
- symbol: Pb # 27
  coordinates: [  0.4918389300000000,  0.9984499000000000,  0.6238127500000000 ]
  mass: 207.200000
- symbol: Pb # 28
  coordinates: [  0.1706163700000000,  0.3725848500000000,  0.3664794900000000 ]
  mass: 207.200000
- symbol: Pb # 29
  coordinates: [  0.5201301100000000,  0.4980312700000000,  0.8706377500000000 ]
  mass: 207.200000
- symbol: Pb # 30
  coordinates: [  0.3086915300000000,  0.2260926800000000,  0.6275987100000000 ]
  mass: 207.200000
- symbol: Pb # 31
  coordinates: [  0.9867228300000001,  0.0934809600000000,  0.6285269800000000 ]
  mass: 207.200000
- symbol: Pb # 32
  coordinates: [  0.8293836300000000,  0.8725848500000000,  0.6335205100000000 ]
  mass: 207.200000
- symbol: S  # 33
  coordinates: [  0.8913870100000000,  0.9828606800000000,  0.1585938200000000 ]
  mass: 32.065000
- symbol: S  # 34
  coordinates: [  0.1091907800000000,  0.4845457100000000,  0.4111644200000000 ]
  mass: 32.065000
- symbol: S  # 35
  coordinates: [  0.5392119900000000,  0.8015087600000000,  0.6170747100000000 ]
  mass: 32.065000
- symbol: S  # 36
  coordinates: [  0.6019209400000000,  0.6124801800000000,  0.8968942800000000 ]
  mass: 32.065000
- symbol: S  # 37
  coordinates: [  0.3904300900000000,  0.1104614900000000,  0.6620918099999999 ]
  mass: 32.065000
- symbol: S  # 38
  coordinates: [  0.4459329500000000,  0.3018323200000000,  0.8683758100000000 ]
  mass: 32.065000
- symbol: S  # 39
  coordinates: [  0.6095699100000000,  0.6104614900000001,  0.3379081900000000 ]
  mass: 32.065000
- symbol: S  # 40
  coordinates: [  0.7662345100000000,  0.5305143400000000,  0.6218724500000000 ]
  mass: 32.065000
- symbol: S  # 41
  coordinates: [  0.2435188200000000,  0.9015530899999999,  0.6520133200000000 ]
  mass: 32.065000
- symbol: S  # 42
  coordinates: [  0.9451354700000000,  0.8092599000000000,  0.9109167700000000 ]
  mass: 32.065000
- symbol: S  # 43
  coordinates: [  0.6142546800000001,  0.9186609500000000,  0.8776133900000000 ]
  mass: 32.065000
- symbol: S  # 44
  coordinates: [  0.0805644100000000,  0.1801344800000000,  0.8778522800000000 ]
  mass: 32.065000
- symbol: S  # 45
  coordinates: [  0.5880616900000000,  0.9147795200000000,  0.3847341200000000 ]
  mass: 32.065000
- symbol: S  # 46
  coordinates: [  0.2791635900000000,  0.6940722200000000,  0.8277417600000000 ]
  mass: 32.065000
- symbol: S  # 47
  coordinates: [  0.4119383100000000,  0.4147795200000000,  0.6152658800000000 ]
  mass: 32.065000
- symbol: S  # 48
  coordinates: [  0.2055871000000000,  0.0235787600000000,  0.8878963700000000 ]
  mass: 32.065000
- symbol: S  # 49
  coordinates: [  0.0986787900000000,  0.1821910500000000,  0.3749718900000000 ]
  mass: 32.065000
- symbol: S  # 50
  coordinates: [  0.7603801800000000,  0.4044032400000000,  0.9102215100000000 ]
  mass: 32.065000
- symbol: S  # 51
  coordinates: [  0.2656731600000000,  0.5644859000000000,  0.1245066400000000 ]
  mass: 32.065000
- symbol: S  # 52
  coordinates: [  0.4607880100000000,  0.3015087600000000,  0.3829252900000000 ]
  mass: 32.065000
- symbol: S  # 53
  coordinates: [  0.9447104700000000,  0.8077988800000000,  0.3439917000000000 ]
  mass: 32.065000
- symbol: S  # 54
  coordinates: [  0.9194355900000000,  0.6801344800000000,  0.1221477200000000 ]
  mass: 32.065000
- symbol: S  # 55
  coordinates: [  0.7564811800000000,  0.4015530900000000,  0.3479866800000000 ]
  mass: 32.065000
- symbol: S  # 56
  coordinates: [  0.7201065600000000,  0.1947133600000000,  0.5824742800000000 ]
  mass: 32.065000
- symbol: S  # 57
  coordinates: [  0.0548645300000000,  0.3092599000000000,  0.0890832300000000 ]
  mass: 32.065000
- symbol: S  # 58
  coordinates: [  0.3980790600000000,  0.1124801800000000,  0.1031057200000000 ]
  mass: 32.065000
- symbol: S  # 59
  coordinates: [  0.7145968700000001,  0.0710250400000000,  0.3724724400000000 ]
  mass: 32.065000
- symbol: S  # 60
  coordinates: [  0.2854031300000000,  0.5710250400000000,  0.6275275600000000 ]
  mass: 32.065000
- symbol: S  # 61
  coordinates: [  0.5540670500000000,  0.8018323200000000,  0.1316241900000000 ]
  mass: 32.065000
- symbol: S  # 62
  coordinates: [  0.3857453200000000,  0.4186609500000000,  0.1223866100000000 ]
  mass: 32.065000
- symbol: S  # 63
  coordinates: [  0.9013212100000000,  0.6821910500000000,  0.6250281100000000 ]
  mass: 32.065000
- symbol: S  # 64
  coordinates: [  0.7208364100000000,  0.1940722200000000,  0.1722582400000000 ]
  mass: 32.065000
- symbol: S  # 65
  coordinates: [  0.1086129900000000,  0.4828606800000000,  0.8414061800000000 ]
  mass: 32.065000
- symbol: S  # 66
  coordinates: [  0.0552895300000000,  0.3077988800000000,  0.6560083000000000 ]
  mass: 32.065000
- symbol: S  # 67
  coordinates: [  0.7343268400000000,  0.0644859000000000,  0.8754933600000000 ]
  mass: 32.065000
- symbol: S  # 68
  coordinates: [  0.2337654900000000,  0.0305143400000000,  0.3781275500000000 ]
  mass: 32.065000
- symbol: S  # 69
  coordinates: [  0.7944129000000000,  0.5235787600000000,  0.1121036300000000 ]
  mass: 32.065000
- symbol: S  # 70
  coordinates: [  0.2396198200000000,  0.9044032400000001,  0.0897784900000000 ]
  mass: 32.065000
- symbol: S  # 71
  coordinates: [  0.2798934400000000,  0.6947133599999999,  0.4175257200000000 ]
  mass: 32.065000
- symbol: S  # 72
  coordinates: [  0.8908092200000000,  0.9845457100000000,  0.5888355800000000 ]
  mass: 32.065000
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

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