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Tl2BiF8

Alexandria ALEX

Alex-ID: agm005997534 · 空间群: P-3m1 (#164)

基础信息

化学式
Tl2BiF8
Alex-ID
agm005997534
元素数
3
位点数
11
空间群
P-3m1 (#164)
晶系
trigonal
体积
206.06
ų
晶胞参数 a
4.5171
Å
晶胞参数 b
7.2586
Å
晶胞参数 c
7.2580
Å
α 角
120.02
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Tl2BiF8
Tl
2.00 · 18.2%
Bi
1.00 · 9.1%
F
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.1295
eV/atom
形成能
-2.2600
eV/atom
校正后总能量
-44.8379
eV
原始总能量
-44.8379
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.5456
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C8_139_spg164

分解产物

TlF2 TlF3 BiF3

计算时间

2023-10-17 10:22:38.450758

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: agm005997534).

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 agm005997534
data_agm005997534
_cell_length_a     4.51713
_cell_length_b     7.25862
_cell_length_c     7.25798
_cell_angle_alpha  120.01571
_cell_angle_beta   89.99647
_cell_angle_gamma  90.00451
_cell_volume       206.06037
_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
  Tl1 Tl 0.27067 0.33333 0.66674 1.00000
  Tl2 Tl 0.72933 0.66667 0.33324 1.00000
  Bi1 Bi 0.00000 0.00000 0.99999 1.00000
  F1 F 0.23155 0.66668 0.33316 1.00000
  F2 F 0.76845 0.33332 0.66680 1.00000
  F3 F 0.74470 0.84369 0.15313 1.00000
  F4 F 0.25530 0.15320 0.30952 1.00000
  F5 F 0.25533 0.69053 0.84361 1.00000
  F6 F 0.25530 0.15632 0.84686 1.00000
  F7 F 0.74471 0.84679 0.69046 1.00000
  F8 F 0.74467 0.30947 0.15639 1.00000
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