Ba5(CdCl)2

Alexandria ALEX

Alex-ID: agm010030197 · 空间群: Cmce (#64)

Alexandria Database API

基础信息

化学式

Ba5(CdCl)2

Alex-ID

agm010030197

元素数

位点数

空间群

Cmce (#64)

晶系

orthorhombic

体积

728.27

Å³

晶胞参数 a

9.5279

晶胞参数 b

9.5279

晶胞参数 c

9.5868

α 角

90.00

β 角

90.00

γ 角

123.20

组成

元素组成（原子分数）

组成信息

化学式

Ba5(CdCl)2

10.00 · 55.6%

4.00 · 22.2%

能量与稳定性

凸包上方能量

0.1406

eV/atom

形成能

-0.9986

eV/atom

校正后总能量

-45.9113

原始总能量

-45.9113

电子结构

间接带隙

0.0000

直接带隙

0.0383

费米能级态密度

17.8742

总磁矩

0.0000

μB

其他信息

原型 ID

A2B2C5_59_spg64

分解产物

Ba2Cd BaCl2

计算时间

2024-03-24 17:11:46.510965

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: agm010030197).

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

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样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm010030197
data_agm010030197
_cell_length_a     9.52789
_cell_length_b     9.52789
_cell_length_c     9.58677
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  123.19539
_cell_volume       728.26918
_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 0.00000 1.00000
  Ba2 Ba 0.00000 0.00000 0.50000 1.00000
  Ba3 Ba 0.30644 0.02652 0.15152 1.00000
  Ba4 Ba 0.97348 0.69356 0.84848 1.00000
  Ba5 Ba 0.47348 0.19356 0.65152 1.00000
  Ba6 Ba 0.80644 0.52652 0.34848 1.00000
  Ba7 Ba 0.69356 0.97348 0.84848 1.00000
  Ba8 Ba 0.02652 0.30644 0.15152 1.00000
  Ba9 Ba 0.52652 0.80644 0.34848 1.00000
  Ba10 Ba 0.19356 0.47348 0.65152 1.00000
  Cd1 Cd 0.37356 0.37356 0.36822 1.00000
  Cd2 Cd 0.62644 0.62644 0.63178 1.00000
  Cd3 Cd 0.12644 0.12644 0.86822 1.00000
  Cd4 Cd 0.87356 0.87356 0.13178 1.00000
  Cl1 Cl 0.69758 0.30242 0.00000 1.00000
  Cl2 Cl 0.19758 0.80242 0.50000 1.00000
  Cl3 Cl 0.30242 0.69758 0.00000 1.00000
  Cl4 Cl 0.80242 0.19758 0.50000 1.00000

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