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Cs5(AuI6)2

Alexandria ALEX

Alex-ID: agm005647595 · 空间群: P-1 (#2)

基础信息

化学式
Cs5(AuI6)2
Alex-ID
agm005647595
元素数
3
位点数
19
空间群
P-1 (#2)
晶系
triclinic
体积
1,006.31
ų
晶胞参数 a
10.3484
Å
晶胞参数 b
10.4767
Å
晶胞参数 c
12.8248
Å
α 角
126.19
°
β 角
116.19
°
γ 角
76.47
°

组成

元素组成(原子分数)
组成信息
化学式
Cs5(AuI6)2
Cs
5.00 · 26.3%
Au
2.00 · 10.5%
I
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.0772
eV/atom
形成能
-0.7997
eV/atom
校正后总能量
-44.6328
eV
原始总能量
-44.6328
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
16.2078
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C12_396_spg2

分解产物

CsI3 CsAuI3 CsI

计算时间

2023-06-27 15:37:08.998300

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: agm005647595).

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 agm005647595
data_agm005647595
_cell_length_a     10.34843
_cell_length_b     10.47668
_cell_length_c     12.82479
_cell_angle_alpha  126.18599
_cell_angle_beta   116.19169
_cell_angle_gamma  76.47262
_cell_volume       1006.30957
_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 0.76333 0.55788 0.46891 1.00000
  Cs2 Cs 0.73460 0.99773 0.37832 1.00000
  Cs3 Cs 0.00000 0.50000 0.00000 1.00000
  Cs4 Cs 0.26540 0.00227 0.62168 1.00000
  Cs5 Cs 0.23667 0.44212 0.53109 1.00000
  Au1 Au 0.40534 0.97449 0.08346 1.00000
  Au2 Au 0.59466 0.02551 0.91654 1.00000
  I1 I 0.15381 0.94978 0.25308 1.00000
  I2 I 0.89677 0.11535 0.18490 1.00000
  I3 I 0.39262 0.27959 0.23869 1.00000
  I4 I 0.98725 0.65694 0.35331 1.00000
  I5 I 0.40589 0.74925 0.30339 1.00000
  I6 I 0.53622 0.32126 0.03262 1.00000
  I7 I 0.46378 0.67874 0.96738 1.00000
  I8 I 0.01275 0.34306 0.64669 1.00000
  I9 I 0.59411 0.25075 0.69661 1.00000
  I10 I 0.10323 0.88465 0.81510 1.00000
  I11 I 0.60738 0.72041 0.76131 1.00000
  I12 I 0.84619 0.05022 0.74692 1.00000
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