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CrCl

Alexandria ALEX

Alex-ID: agm005441813 · 空间群: Cm (#8)

基础信息

化学式
CrCl
Alex-ID
agm005441813
元素数
2
位点数
6
空间群
Cm (#8)
晶系
monoclinic
体积
133.99
ų
晶胞参数 a
5.4757
Å
晶胞参数 b
5.4757
Å
晶胞参数 c
9.3709
Å
α 角
59.06
°
β 角
59.06
°
γ 角
34.46
°

组成

元素组成(原子分数)
组成信息
化学式
CrCl
Cr
3.00 · 50.0%
Cl
3.00 · 50.0%

能量与稳定性

凸包上方能量
0.4844
eV/atom
形成能
-0.5596
eV/atom
校正后总能量
-35.9892
eV
原始总能量
-35.9892
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0101
eV
费米能级态密度
1.8939
总磁矩
3.6886
μB

其他信息

原型 ID

AB_3292_spg8

分解产物

CrCl3 Cr

计算时间

2023-03-22 18:18:45.320237

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: agm005441813).

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 agm005441813
data_agm005441813
_cell_length_a     5.47571
_cell_length_b     5.47571
_cell_length_c     9.37085
_cell_angle_alpha  59.06180
_cell_angle_beta   59.06180
_cell_angle_gamma  34.46019
_cell_volume       133.98596
_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
  Cr1 Cr 0.98853 0.98853 0.88992 1.00000
  Cr2 Cr 0.99728 0.99728 0.62577 1.00000
  Cr3 Cr 0.70031 0.70031 0.59792 1.00000
  Cl1 Cl 0.71353 0.71353 0.84496 1.00000
  Cl2 Cl 0.33699 0.33699 0.08906 1.00000
  Cl3 Cl 0.43004 0.43004 0.45237 1.00000
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