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Ca6CCl8

Alexandria ALEX

Alex-ID: agm072829677 · 空间群: P-1 (#2)

基础信息

化学式
Ca6CCl8
Alex-ID
agm072829677
元素数
3
位点数
15
空间群
P-1 (#2)
晶系
triclinic
体积
391.74
ų
晶胞参数 a
7.3093
Å
晶胞参数 b
7.3687
Å
晶胞参数 c
7.9890
Å
α 角
66.49
°
β 角
86.31
°
γ 角
83.21
°

组成

元素组成(原子分数)
组成信息
化学式
Ca6CCl8
Ca
6.00 · 40.0%
C
1.00 · 6.7%
Cl
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0516
eV/atom
形成能
-2.2034
eV/atom
校正后总能量
-64.3183
eV
原始总能量
-64.3183
eV

电子结构

间接带隙
2.0556
eV
直接带隙
2.0831
eV
费米能级态密度
0.0000
总磁矩
0.1458
μB

其他信息

原型 ID

AB6C8_260_spg147

分解产物

Ca3C3Cl2 Ca CaCl2

计算时间

2024-10-05 13:36:04.137343

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: agm072829677).

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 agm072829677
data_agm072829677
_cell_length_a     7.30932
_cell_length_b     7.36873
_cell_length_c     7.98899
_cell_angle_alpha  66.49048
_cell_angle_beta   86.30749
_cell_angle_gamma  83.20905
_cell_volume       391.73543
_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 0.36053 0.87292 0.28016 1.00000
  Ca2 Ca 0.20333 0.22517 0.48892 1.00000
  Ca3 Ca 0.64523 0.25322 0.22841 1.00000
  Ca4 Ca 0.63947 0.12708 0.71984 1.00000
  Ca5 Ca 0.79667 0.77483 0.51108 1.00000
  Ca6 Ca 0.35477 0.74678 0.77159 1.00000
  C1 C 0.50000 0.00000 0.50000 1.00000
  Cl1 Cl 0.19854 0.57121 0.56930 1.00000
  Cl2 Cl 0.80146 0.42879 0.43070 1.00000
  Cl3 Cl 0.69964 0.92106 0.11294 1.00000
  Cl4 Cl 0.97559 0.90622 0.73433 1.00000
  Cl5 Cl 0.33517 0.53714 0.16160 1.00000
  Cl6 Cl 0.30036 0.07894 0.88706 1.00000
  Cl7 Cl 0.02441 0.09378 0.26567 1.00000
  Cl8 Cl 0.66483 0.46286 0.83840 1.00000
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