导航

HEAS Data Platform · 材料科学计算数据库

Ba5Cd5Rh2

Alexandria ALEX

Alex-ID: agm005651290 · 空间群: C2/m (#12)

基础信息

化学式
Ba5Cd5Rh2
Alex-ID
agm005651290
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
417.41
ų
晶胞参数 a
4.7422
Å
晶胞参数 b
9.2119
Å
晶胞参数 c
10.1774
Å
α 角
84.25
°
β 角
76.53
°
γ 角
75.08
°

组成

元素组成(原子分数)
组成信息
化学式
Ba5Cd5Rh2
Ba
5.00 · 41.7%
Cd
5.00 · 41.7%
Rh
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0257
eV/atom
形成能
-0.2726
eV/atom
校正后总能量
-32.2057
eV
原始总能量
-32.2057
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0346
eV
费米能级态密度
7.7392
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C5_19_spg12

分解产物

Ba2Cd2Rh BaCd

计算时间

2023-06-19 06:38:13.706109

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: agm005651290).

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 agm005651290
data_agm005651290
_cell_length_a     4.74221
_cell_length_b     9.21187
_cell_length_c     10.17737
_cell_angle_alpha  84.25494
_cell_angle_beta   76.52753
_cell_angle_gamma  75.08435
_cell_volume       417.41150
_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 0.00000 0.50000 0.50000 1.00000
  Ba2 Ba 0.70028 0.67844 0.92101 1.00000
  Ba3 Ba 0.38304 0.91738 0.31655 1.00000
  Ba4 Ba 0.61696 0.08262 0.68345 1.00000
  Ba5 Ba 0.29972 0.32156 0.07899 1.00000
  Cd1 Cd 0.70648 0.24734 0.33971 1.00000
  Cd2 Cd 0.93433 0.31211 0.81924 1.00000
  Cd3 Cd 0.06567 0.68789 0.18076 1.00000
  Cd4 Cd 0.29352 0.75266 0.66029 1.00000
  Cd5 Cd 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.38933 0.45912 0.76222 1.00000
  Rh2 Rh 0.61067 0.54088 0.23778 1.00000
获取直接链接