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PmTl4Bi3S8

Alexandria ALEX

Alex-ID: agm050412433 · 空间群: R-3m (#166)

基础信息

化学式
PmTl4Bi3S8
Alex-ID
agm050412433
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
445.21
ų
晶胞参数 a
8.8635
Å
晶胞参数 b
8.8635
Å
晶胞参数 c
8.8635
Å
α 角
55.87
°
β 角
55.87
°
γ 角
55.87
°

组成

元素组成(原子分数)
组成信息
化学式
PmTl4Bi3S8
Pm
1.00 · 6.3%
Tl
4.00 · 25.0%
Bi
3.00 · 18.8%
S
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0004
eV/atom
形成能
-1.0117
eV/atom
校正后总能量
-75.0661
eV
原始总能量
-69.7584
eV

电子结构

间接带隙
0.6892
eV
直接带隙
0.8051
eV
费米能级态密度
-0.0170
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

PmTlS2 TlBiS2

计算时间

2024-12-06 08:59:01

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm050412433).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm050412433
data_agm050412433
_cell_length_a     8.86349
_cell_length_b     8.86349
_cell_length_c     8.86349
_cell_angle_alpha  55.86740
_cell_angle_beta   55.86740
_cell_angle_gamma  55.86740
_cell_volume       445.21013
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.50000 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.00000 1.00000
  Tl4 Tl 0.50000 0.00000 0.50000 1.00000
  Bi1 Bi 0.00000 0.00000 0.50000 1.00000
  Bi2 Bi 0.00000 0.50000 0.00000 1.00000
  Bi3 Bi 0.50000 0.00000 0.00000 1.00000
  S1 S 0.73468 0.23783 0.73468 1.00000
  S2 S 0.73468 0.73468 0.23783 1.00000
  S3 S 0.76313 0.76313 0.76313 1.00000
  S4 S 0.23783 0.73468 0.73468 1.00000
  S5 S 0.76217 0.26532 0.26532 1.00000
  S6 S 0.23687 0.23687 0.23687 1.00000
  S7 S 0.26532 0.26532 0.76217 1.00000
  S8 S 0.26532 0.76217 0.26532 1.00000
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