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KCu2BiH8

Alexandria ALEX

Alex-ID: agm007207614 · 空间群: P-1 (#2)

基础信息

化学式
KCu2BiH8
Alex-ID
agm007207614
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
154.06
ų
晶胞参数 a
5.7325
Å
晶胞参数 b
6.6517
Å
晶胞参数 c
5.2512
Å
α 角
81.03
°
β 角
121.79
°
γ 角
114.71
°

组成

元素组成(原子分数)
组成信息
化学式
KCu2BiH8
K
1.00 · 8.3%
Cu
2.00 · 16.7%
Bi
1.00 · 8.3%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.2901
eV/atom
形成能
0.1841
eV/atom
校正后总能量
-37.0113
eV
原始总能量
-37.0113
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1547
eV
费米能级态密度
1.7013
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_1049_spg2

分解产物

KH9 BiH9 KBi2 Cu

计算时间

2024-01-28 15:07:09.088944

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: agm007207614).

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 agm007207614
data_agm007207614
_cell_length_a     5.73253
_cell_length_b     6.65169
_cell_length_c     5.25115
_cell_angle_alpha  81.02679
_cell_angle_beta   121.79478
_cell_angle_gamma  114.71439
_cell_volume       154.05947
_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
  K1 K 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.48579 0.32736 0.65616 1.00000
  Cu2 Cu 0.51421 0.67264 0.34384 1.00000
  Bi1 Bi 0.00000 0.50000 0.50000 1.00000
  H1 H 0.14544 0.22393 0.55174 1.00000
  H2 H 0.17994 0.64412 0.20013 1.00000
  H3 H 0.85456 0.77607 0.44826 1.00000
  H4 H 0.53457 0.58086 0.71543 1.00000
  H5 H 0.46543 0.41914 0.28457 1.00000
  H6 H 0.60021 0.92203 0.33072 1.00000
  H7 H 0.39979 0.07797 0.66928 1.00000
  H8 H 0.82006 0.35588 0.79987 1.00000
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