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Ac2BiH7

Alexandria ALEX

Alex-ID: agm006209130 · 空间群: Cm (#8)

基础信息

化学式
Ac2BiH7
Alex-ID
agm006209130
元素数
3
位点数
10
空间群
Cm (#8)
晶系
monoclinic
体积
139.10
ų
晶胞参数 a
4.9634
Å
晶胞参数 b
7.3200
Å
晶胞参数 c
7.2686
Å
α 角
145.66
°
β 角
70.70
°
γ 角
110.51
°

组成

元素组成(原子分数)
组成信息
化学式
Ac2BiH7
H
7.00 · 70.0%
Ac
2.00 · 20.0%
Bi
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.1907
eV/atom
形成能
-0.3383
eV/atom
校正后总能量
-38.1587
eV
原始总能量
-38.1587
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.5712
eV
费米能级态密度
0.6737
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_969_spg71

分解产物

BiH2 AcH3 Bi

计算时间

2023-12-16 00:34:43

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: agm006209130).

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 agm006209130
data_agm006209130
_cell_length_a     4.96341
_cell_length_b     7.32002
_cell_length_c     7.26855
_cell_angle_alpha  145.66031
_cell_angle_beta   70.70484
_cell_angle_gamma  110.50631
_cell_volume       139.10474
_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
  H1 H 0.19425 0.04188 0.25598 1.00000
  H2 H 0.76723 0.61508 0.68323 1.00000
  H3 H 0.36719 0.47528 0.81208 1.00000
  H4 H 0.06322 0.17224 0.11740 1.00000
  H5 H 0.40734 0.05313 0.69425 1.00000
  H6 H 0.59142 0.21398 0.13398 1.00000
  H7 H 0.87045 0.49175 0.85373 1.00000
  Ac1 Ac 0.30882 0.67360 0.65539 1.00000
  Ac2 Ac 0.64923 0.01371 0.31425 1.00000
  Bi1 Bi 0.01325 0.30674 0.94787 1.00000
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