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Cs3(HCl2)2

Alexandria ALEX

Alex-ID: agm005649585 · 空间群: C2/c (#15)

基础信息

化学式
Cs3(HCl2)2
Alex-ID
agm005649585
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
765.17
ų
晶胞参数 a
10.3341
Å
晶胞参数 b
9.7297
Å
晶胞参数 c
9.0655
Å
α 角
122.46
°
β 角
94.92
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Cs3(HCl2)2
Cs
6.00 · 33.3%
H
4.00 · 22.2%
Cl
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.3453
eV/atom
形成能
-1.3940
eV/atom
校正后总能量
-53.2197
eV
原始总能量
-53.2197
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0057
eV
费米能级态密度
4.5530
总磁矩
1.1532
μB

其他信息

原型 ID

A2B3C4_912_spg15

分解产物

CsHCl2 CsH7Cl2 CsCl

计算时间

2023-06-27 04:10:30.874437

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: agm005649585).

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 agm005649585
data_agm005649585
_cell_length_a     10.33413
_cell_length_b     9.72975
_cell_length_c     9.06548
_cell_angle_alpha  122.45528
_cell_angle_beta   94.92062
_cell_angle_gamma  90.00002
_cell_volume       765.16619
_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 0.09402 0.79696 0.69837 1.00000
  Cs2 Cs 0.40598 0.09859 0.30163 1.00000
  Cs3 Cs 0.90598 0.20304 0.30163 1.00000
  Cs4 Cs 0.59402 0.90141 0.69837 1.00000
  Cs5 Cs 0.75000 0.57535 0.00000 1.00000
  Cs6 Cs 0.25000 0.42465 1.00000 1.00000
  H1 H 0.67371 0.46623 0.28073 1.00000
  H2 H 0.82629 0.18550 0.71927 1.00000
  H3 H 0.32629 0.53377 0.71927 1.00000
  H4 H 0.17371 0.81450 0.28073 1.00000
  Cl1 Cl 0.43222 0.65325 0.84161 1.00000
  Cl2 Cl 0.06778 0.81164 0.15839 1.00000
  Cl3 Cl 0.56778 0.34675 0.15839 1.00000
  Cl4 Cl 0.93222 0.18836 0.84161 1.00000
  Cl5 Cl 0.79985 0.59759 0.40834 1.00000
  Cl6 Cl 0.70015 0.18926 0.59167 1.00000
  Cl7 Cl 0.20015 0.40241 0.59166 1.00000
  Cl8 Cl 0.29985 0.81074 0.40833 1.00000
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