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Ba3Cd8Ga3

Alexandria ALEX

Alex-ID: agm005686573 · 空间群: C2/m (#12)

基础信息

化学式
Ba3Cd8Ga3
Alex-ID
agm005686573
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
381.44
ų
晶胞参数 a
5.1019
Å
晶胞参数 b
9.4652
Å
晶胞参数 c
9.2236
Å
α 角
64.83
°
β 角
73.94
°
γ 角
74.37
°

组成

元素组成(原子分数)
组成信息
化学式
Ba3Cd8Ga3
Ba
3.00 · 21.4%
Cd
8.00 · 57.1%
Ga
3.00 · 21.4%

能量与稳定性

凸包上方能量
0.0445
eV/atom
形成能
-0.2791
eV/atom
校正后总能量
-26.1518
eV
原始总能量
-26.1518
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
7.9169
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C8_19_spg12

分解产物

Ba3Cd11 BaCdGa3 BaCd2

计算时间

2023-06-29 09:57:54.615805

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: agm005686573).

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 agm005686573
data_agm005686573
_cell_length_a     5.10186
_cell_length_b     9.46525
_cell_length_c     9.22365
_cell_angle_alpha  64.82716
_cell_angle_beta   73.94477
_cell_angle_gamma  74.36521
_cell_volume       381.43690
_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 0.29704 0.69663 0.70929 1.00000
  Ba2 Ba 0.70296 0.30337 0.29071 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.13470 0.15644 0.57416 1.00000
  Cd2 Cd 0.86530 0.84356 0.42584 1.00000
  Cd3 Cd 0.85737 0.42146 0.86380 1.00000
  Cd4 Cd 0.14263 0.57854 0.13620 1.00000
  Cd5 Cd 0.50279 0.68718 0.30724 1.00000
  Cd6 Cd 0.49721 0.31282 0.69276 1.00000
  Cd7 Cd 0.34119 0.01934 0.29827 1.00000
  Cd8 Cd 0.65881 0.98066 0.70173 1.00000
  Ga1 Ga 0.00000 0.50000 0.50000 1.00000
  Ga2 Ga 0.66171 0.69886 0.97772 1.00000
  Ga3 Ga 0.33829 0.30114 0.02228 1.00000
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