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TbBiH6

Alexandria ALEX

Alex-ID: agm076008673 · 空间群: P1 (#1)

基础信息

化学式
TbBiH6
Alex-ID
agm076008673
元素数
3
位点数
8
空间群
P1 (#1)
晶系
triclinic
体积
98.03
ų
晶胞参数 a
4.2928
Å
晶胞参数 b
6.3325
Å
晶胞参数 c
4.2300
Å
α 角
71.02
°
β 角
84.79
°
γ 角
64.56
°

组成

元素组成(原子分数)
组成信息
化学式
TbBiH6
Tb
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
0.2534
eV/atom
形成能
-0.1229
eV/atom
校正后总能量
-28.9350
eV
原始总能量
-28.9350
eV

电子结构

间接带隙
1.0142
eV
直接带隙
1.2813
eV
费米能级态密度
-0.0040
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_394_spg12

分解产物

BiH2 BiH9 TbH3

计算时间

2025-06-26 23:20:02

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: agm076008673).

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 agm076008673
data_agm076008673
_cell_length_a     4.29282
_cell_length_b     6.33248
_cell_length_c     4.23000
_cell_angle_alpha  71.01552
_cell_angle_beta   84.78713
_cell_angle_gamma  64.56351
_cell_volume       98.03307
_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
  Tb1 Tb 0.57075 0.81648 0.71910 1.00000
  Bi1 Bi 0.65250 0.34880 0.40196 1.00000
  H1 H 0.08097 0.92514 0.01984 1.00000
  H2 H 0.78885 0.41588 0.76611 1.00000
  H3 H 0.20603 0.96650 0.08167 1.00000
  H4 H 0.65692 0.89305 0.16629 1.00000
  H5 H 0.14327 0.18255 0.39253 1.00000
  H6 H 0.15071 0.70160 0.70249 1.00000
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