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TlBiH

Alexandria ALEX

Alex-ID: agm005602028 · 空间群: P4/nmm (#129)

基础信息

化学式
TlBiH
Alex-ID
agm005602028
元素数
3
位点数
6
空间群
P4/nmm (#129)
晶系
tetragonal
体积
147.48
ų
晶胞参数 a
5.5517
Å
晶胞参数 b
3.9882
Å
晶胞参数 c
9.5088
Å
α 角
89.96
°
β 角
89.45
°
γ 角
135.53
°

组成

元素组成(原子分数)
组成信息
化学式
TlBiH
Tl
2.00 · 33.3%
Bi
2.00 · 33.3%
H
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.2705
eV/atom
形成能
0.2262
eV/atom
校正后总能量
-17.6166
eV
原始总能量
-17.6166
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0651
eV
费米能级态密度
2.2174
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_10388_spg11

分解产物

BiH2 Tl2Bi

计算时间

2023-06-17 16:35:34.746485

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: agm005602028).

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 agm005602028
data_agm005602028
_cell_length_a     5.55174
_cell_length_b     3.98818
_cell_length_c     9.50876
_cell_angle_alpha  89.95943
_cell_angle_beta   89.44955
_cell_angle_gamma  135.52654
_cell_volume       147.48218
_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 0.75525 0.20271 0.16108 1.00000
  Tl2 Tl 0.24368 0.19046 0.43447 1.00000
  Bi1 Bi 0.24553 0.19241 0.88159 1.00000
  Bi2 Bi 0.75338 0.20073 0.71396 1.00000
  H1 H 0.74955 0.69662 0.29691 1.00000
  H2 H 0.24937 0.69656 0.29864 1.00000
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