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Ca4H2Cl5

Alexandria ALEX

Alex-ID: agm006346309 · 空间群: C2/m (#12)

基础信息

化学式
Ca4H2Cl5
Alex-ID
agm006346309
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
275.93
ų
晶胞参数 a
8.0580
Å
晶胞参数 b
8.0580
Å
晶胞参数 c
9.3939
Å
α 角
72.34
°
β 角
72.34
°
γ 角
28.44
°

组成

元素组成(原子分数)
组成信息
化学式
Ca4H2Cl5
Ca
4.00 · 36.4%
H
2.00 · 18.2%
Cl
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.0368
eV/atom
形成能
-2.0565
eV/atom
校正后总能量
-43.3779
eV
原始总能量
-43.3779
eV

电子结构

间接带隙
0.3390
eV
直接带隙
0.6358
eV
费米能级态密度
0.1524
总磁矩
1.0137
μB

其他信息

原型 ID

A2B4C5_683_spg12

分解产物

CaHCl Ca CaCl2

计算时间

2024-02-23 19:18:06

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: agm006346309).

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 agm006346309
data_agm006346309
_cell_length_a     8.05796
_cell_length_b     8.05796
_cell_length_c     9.39393
_cell_angle_alpha  72.34207
_cell_angle_beta   72.34207
_cell_angle_gamma  28.44431
_cell_volume       275.93365
_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
  Ca1 Ca 0.62707 0.62707 0.93942 1.00000
  Ca2 Ca 0.00863 0.00863 0.71819 1.00000
  Ca3 Ca 0.37293 0.37293 0.06058 1.00000
  Ca4 Ca 0.99137 0.99137 0.28181 1.00000
  H1 H 0.50350 0.50350 0.84481 1.00000
  H2 H 0.49650 0.49650 0.15519 1.00000
  Cl1 Cl 0.17850 0.17850 0.71982 1.00000
  Cl2 Cl 0.82150 0.82150 0.28018 1.00000
  Cl3 Cl 0.16785 0.16785 0.12513 1.00000
  Cl4 Cl 0.50000 0.50000 0.50000 1.00000
  Cl5 Cl 0.83215 0.83215 0.87487 1.00000
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