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Cs3(BiAu2)2

Alexandria ALEX

Alex-ID: agm003333015 · 空间群: C2/m (#12)

基础信息

化学式
Cs3(BiAu2)2
Alex-ID
agm003333015
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
329.56
ų
晶胞参数 a
5.1713
Å
晶胞参数 b
7.2754
Å
晶胞参数 c
10.4359
Å
α 角
64.54
°
β 角
75.85
°
γ 角
69.27
°

组成

元素组成(原子分数)
组成信息
化学式
Cs3(BiAu2)2
Cs
3.00 · 33.3%
Bi
2.00 · 22.2%
Au
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0554
eV/atom
形成能
-0.3050
eV/atom
校正后总能量
-26.1857
eV
原始总能量
-26.1857
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
1.7169
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_43_spg12

分解产物

Cs3Bi2Au3 CsAu3 CsBiAu

计算时间

2022-02-18 10:35:42.804630

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: agm003333015).

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 agm003333015
data_agm003333015
_cell_length_a     5.17134
_cell_length_b     7.27538
_cell_length_c     10.43585
_cell_angle_alpha  64.54142
_cell_angle_beta   75.85102
_cell_angle_gamma  69.26682
_cell_volume       329.56356
_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
  Cs1 Cs 0.63460 0.10613 0.62503 1.00000
  Cs2 Cs 0.00000 0.00000 0.00000 1.00000
  Cs3 Cs 0.36540 0.89387 0.37497 1.00000
  Bi1 Bi 0.66497 0.45136 0.21802 1.00000
  Bi2 Bi 0.33503 0.54864 0.78198 1.00000
  Au1 Au 0.23681 0.44026 0.08491 1.00000
  Au2 Au 0.92273 0.51889 0.63030 1.00000
  Au3 Au 0.07727 0.48111 0.36970 1.00000
  Au4 Au 0.76319 0.55974 0.91509 1.00000
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