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TiBiH6

Alexandria ALEX

Alex-ID: agm006674209 · 空间群: P1 (#1)

基础信息

化学式
TiBiH6
Alex-ID
agm006674209
元素数
3
位点数
8
空间群
P1 (#1)
晶系
triclinic
体积
69.35
ų
晶胞参数 a
3.7234
Å
晶胞参数 b
3.7871
Å
晶胞参数 c
5.1544
Å
α 角
80.67
°
β 角
76.89
°
γ 角
81.27
°

组成

元素组成(原子分数)
组成信息
化学式
TiBiH6
Ti
1.00 · 12.5%
Bi
1.00 · 12.5%
H
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.3869
eV/atom
形成能
0.1397
eV/atom
校正后总能量
-30.0964
eV
原始总能量
-30.0964
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
0.9700
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_5_spg149

分解产物

BiH2 BiH9 TiH2

计算时间

2025-06-26 05:47:50

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: agm006674209).

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 agm006674209
data_agm006674209
_cell_length_a     3.72345
_cell_length_b     3.78707
_cell_length_c     5.15443
_cell_angle_alpha  80.67009
_cell_angle_beta   76.89016
_cell_angle_gamma  81.27161
_cell_volume       69.34985
_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
  Ti1 Ti 0.89714 0.06786 0.96963 1.00000
  Bi1 Bi 0.57738 0.50846 0.46261 1.00000
  H1 H 0.03976 0.79017 0.26608 1.00000
  H2 H 0.45858 0.26885 0.16451 1.00000
  H3 H 0.97081 0.57684 0.87265 1.00000
  H4 H 0.44136 0.94262 0.91729 1.00000
  H5 H 0.09253 0.13635 0.60977 1.00000
  H6 H 0.02244 0.20884 0.23746 1.00000
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