Materials id 583184 / Tl3Ag3(AsS3)2 / P2_1/c (14)

Phonon band structure

../../_images/mp-583184-band.png

Phonon DOS

../../_images/mp-583184-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-583184-tprops.png

POSCAR.yaml

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

lattice:
- [    10.8326101099999992,     0.0000000000000000,    -0.0094014400000000 ] # a
- [     0.0000000000000000,    11.7117841100000000,     0.0000000000000000 ] # b
- [    -5.8334766299999998,     0.0000000000000000,    10.1650038499999997 ] # c
points:
- symbol: Tl # 1
  coordinates: [  0.2045084600000000,  0.0128704800000000,  0.4821636200000000 ]
  mass: 204.383300
- symbol: Tl # 2
  coordinates: [  0.7899059899999999,  0.8875390500000000,  0.8854071400000000 ]
  mass: 204.383300
- symbol: Tl # 3
  coordinates: [  0.8450751800000000,  0.2526623600000000,  0.2749865000000000 ]
  mass: 204.383300
- symbol: Tl # 4
  coordinates: [  0.7954915400000000,  0.5128704800000000,  0.0178363800000000 ]
  mass: 204.383300
- symbol: Tl # 5
  coordinates: [  0.2045084600000000,  0.4871295200000000,  0.9821636200000000 ]
  mass: 204.383300
- symbol: Tl # 6
  coordinates: [  0.7954915400000000,  0.9871295200000000,  0.5178363800000000 ]
  mass: 204.383300
- symbol: Tl # 7
  coordinates: [  0.7899059899999999,  0.6124609500000000,  0.3854071400000000 ]
  mass: 204.383300
- symbol: Tl # 8
  coordinates: [  0.2100940100000000,  0.3875390500000000,  0.6145928600000000 ]
  mass: 204.383300
- symbol: Tl # 9
  coordinates: [  0.1549248200000000,  0.7526623600000000,  0.2250135000000000 ]
  mass: 204.383300
- symbol: Tl # 10
  coordinates: [  0.1549248200000000,  0.7473376400000000,  0.7250135000000000 ]
  mass: 204.383300
- symbol: Tl # 11
  coordinates: [  0.8450751800000000,  0.2473376400000000,  0.7749865000000000 ]
  mass: 204.383300
- symbol: Tl # 12
  coordinates: [  0.2100940100000000,  0.1124609500000000,  0.1145928600000000 ]
  mass: 204.383300
- symbol: Ag # 13
  coordinates: [  0.4602612700000000,  0.3701385600000000,  0.5496108400000000 ]
  mass: 107.868200
- symbol: Ag # 14
  coordinates: [  0.4602612700000000,  0.1298614400000000,  0.0496108400000000 ]
  mass: 107.868200
- symbol: Ag # 15
  coordinates: [  0.5397387300000001,  0.8701385600000000,  0.9503891600000000 ]
  mass: 107.868200
- symbol: Ag # 16
  coordinates: [  0.1207247000000000,  0.6594556800000000,  0.4336476700000000 ]
  mass: 107.868200
- symbol: Ag # 17
  coordinates: [  0.5351579300000000,  0.6432413400000000,  0.0739430500000000 ]
  mass: 107.868200
- symbol: Ag # 18
  coordinates: [  0.8792753000000000,  0.1594556800000000,  0.0663523300000000 ]
  mass: 107.868200
- symbol: Ag # 19
  coordinates: [  0.1207247000000000,  0.8405443200000000,  0.9336476700000000 ]
  mass: 107.868200
- symbol: Ag # 20
  coordinates: [  0.5397387300000001,  0.6298614400000000,  0.4503891600000000 ]
  mass: 107.868200
- symbol: Ag # 21
  coordinates: [  0.4648420700000000,  0.3567586600000000,  0.9260569500000000 ]
  mass: 107.868200
- symbol: Ag # 22
  coordinates: [  0.8792753000000000,  0.3405443200000000,  0.5663523300000000 ]
  mass: 107.868200
- symbol: Ag # 23
  coordinates: [  0.4648420700000000,  0.1432413400000000,  0.4260569500000000 ]
  mass: 107.868200
- symbol: Ag # 24
  coordinates: [  0.5351579300000000,  0.8567586600000000,  0.5739430500000000 ]
  mass: 107.868200
- symbol: As # 25
  coordinates: [  0.1637182500000000,  0.0931633700000000,  0.7568535700000000 ]
  mass: 74.921600
- symbol: As # 26
  coordinates: [  0.1637182500000000,  0.4068366300000000,  0.2568535700000000 ]
  mass: 74.921600
- symbol: As # 27
  coordinates: [  0.5010628000000000,  0.8560934400000000,  0.2452040200000000 ]
  mass: 74.921600
- symbol: As # 28
  coordinates: [  0.8362817500000000,  0.5931633700000000,  0.7431464300000000 ]
  mass: 74.921600
- symbol: As # 29
  coordinates: [  0.5010628000000000,  0.6439065600000000,  0.7452040200000000 ]
  mass: 74.921600
- symbol: As # 30
  coordinates: [  0.4989372000000000,  0.1439065600000000,  0.7547959800000000 ]
  mass: 74.921600
- symbol: As # 31
  coordinates: [  0.4989372000000000,  0.3560934400000000,  0.2547959800000000 ]
  mass: 74.921600
- symbol: As # 32
  coordinates: [  0.8362817500000000,  0.9068366300000000,  0.2431464300000000 ]
  mass: 74.921600
- symbol: S  # 33
  coordinates: [  0.0065236100000000,  0.1729994300000000,  0.5561747900000000 ]
  mass: 32.065000
- symbol: S  # 34
  coordinates: [  0.6200702200000000,  0.4277807500000000,  0.1586696000000000 ]
  mass: 32.065000
- symbol: S  # 35
  coordinates: [  0.2464557800000000,  0.2479696600000000,  0.8893153800000000 ]
  mass: 32.065000
- symbol: S  # 36
  coordinates: [  0.3669052700000000,  0.5812748900000000,  0.5340122600000000 ]
  mass: 32.065000
- symbol: S  # 37
  coordinates: [  0.5806598400000000,  0.1759033600000000,  0.2887075100000000 ]
  mass: 32.065000
- symbol: S  # 38
  coordinates: [  0.0041338000000000,  0.0253024500000000,  0.8115471900000000 ]
  mass: 32.065000
- symbol: S  # 39
  coordinates: [  0.7535442200000000,  0.7479696600000000,  0.6106846200000000 ]
  mass: 32.065000
- symbol: S  # 40
  coordinates: [  0.9958662000000000,  0.9746975500000000,  0.1884528100000000 ]
  mass: 32.065000
- symbol: S  # 41
  coordinates: [  0.0041338000000000,  0.4746975500000000,  0.3115471900000000 ]
  mass: 32.065000
- symbol: S  # 42
  coordinates: [  0.7535442200000000,  0.7520303400000000,  0.1106846200000000 ]
  mass: 32.065000
- symbol: S  # 43
  coordinates: [  0.6200702200000000,  0.0722192500000000,  0.6586696000000000 ]
  mass: 32.065000
- symbol: S  # 44
  coordinates: [  0.5806598400000000,  0.3240966400000000,  0.7887075099999999 ]
  mass: 32.065000
- symbol: S  # 45
  coordinates: [  0.3799297800000000,  0.5722192500000000,  0.8413304000000000 ]
  mass: 32.065000
- symbol: S  # 46
  coordinates: [  0.0065236100000000,  0.3270005700000000,  0.0561747900000000 ]
  mass: 32.065000
- symbol: S  # 47
  coordinates: [  0.9934763900000000,  0.8270005700000000,  0.4438252100000000 ]
  mass: 32.065000
- symbol: S  # 48
  coordinates: [  0.9958662000000000,  0.5253024500000000,  0.6884528100000000 ]
  mass: 32.065000
- symbol: S  # 49
  coordinates: [  0.6330947300000000,  0.4187251100000000,  0.4659877400000000 ]
  mass: 32.065000
- symbol: S  # 50
  coordinates: [  0.4193401600000000,  0.8240966400000000,  0.7112924900000001 ]
  mass: 32.065000
- symbol: S  # 51
  coordinates: [  0.9934763900000000,  0.6729994300000000,  0.9438252100000000 ]
  mass: 32.065000
- symbol: S  # 52
  coordinates: [  0.3799297800000000,  0.9277807500000000,  0.3413304000000000 ]
  mass: 32.065000
- symbol: S  # 53
  coordinates: [  0.6330947300000000,  0.0812748900000000,  0.9659877400000000 ]
  mass: 32.065000
- symbol: S  # 54
  coordinates: [  0.2464557800000000,  0.2520303400000000,  0.3893153800000000 ]
  mass: 32.065000
- symbol: S  # 55
  coordinates: [  0.4193401600000000,  0.6759033600000000,  0.2112924900000000 ]
  mass: 32.065000
- symbol: S  # 56
  coordinates: [  0.3669052700000000,  0.9187251100000000,  0.0340122600000000 ]
  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

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