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BaCoCl6

Alexandria ALEX

Alex-ID: agm003769293 · 空间群: P-1 (#2)

基础信息

化学式
BaCoCl6
Alex-ID
agm003769293
元素数
3
位点数
8
空间群
P-1 (#2)
晶系
triclinic
体积
208.09
ų
晶胞参数 a
5.9146
Å
晶胞参数 b
7.0842
Å
晶胞参数 c
6.0211
Å
α 角
70.48
°
β 角
79.23
°
γ 角
61.11
°

组成

元素组成(原子分数)
组成信息
化学式
BaCoCl6
Ba
1.00 · 12.5%
Co
1.00 · 12.5%
Cl
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.0932
eV/atom
形成能
-1.5953
eV/atom
校正后总能量
-29.3317
eV
原始总能量
-29.3317
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0216
eV
费米能级态密度
5.4454
总磁矩
1.0156
μB

其他信息

原型 ID

ABC6_287_spg2

分解产物

CoCl4 BaCl2

计算时间

2022-04-20 00:15:45.361466

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: agm003769293).

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 agm003769293
data_agm003769293
_cell_length_a     5.91456
_cell_length_b     7.08421
_cell_length_c     6.02106
_cell_angle_alpha  70.48288
_cell_angle_beta   79.23092
_cell_angle_gamma  61.10787
_cell_volume       208.09055
_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
  Ba1 Ba 0.50000 0.50000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.03595 0.30531 0.73678 1.00000
  Cl2 Cl 0.83962 0.95772 0.72726 1.00000
  Cl3 Cl 0.59781 0.23009 0.09581 1.00000
  Cl4 Cl 0.16038 0.04228 0.27274 1.00000
  Cl5 Cl 0.96405 0.69469 0.26322 1.00000
  Cl6 Cl 0.40219 0.76991 0.90419 1.00000
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