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Ba4RuSe

Alexandria ALEX

Alex-ID: agm005453393 · 空间群: F-43m (#216)

基础信息

化学式
Ba4RuSe
Alex-ID
agm005453393
元素数
3
位点数
6
空间群
F-43m (#216)
晶系
cubic
体积
231.72
ų
晶胞参数 a
6.8943
Å
晶胞参数 b
6.8943
Å
晶胞参数 c
6.8943
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ba4RuSe
Ba
4.00 · 66.7%
Ru
1.00 · 16.7%
Se
1.00 · 16.7%

能量与稳定性

凸包上方能量
1.3666
eV/atom
形成能
0.6838
eV/atom
校正后总能量
-16.3548
eV
原始总能量
-16.3548
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
7.0937
总磁矩
0.3620
μB

其他信息

原型 ID

ABC4_12_spg216

分解产物

Ba Ru BaSe

计算时间

2023-03-21 22:11:05.986803

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: agm005453393).

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 agm005453393
data_agm005453393
_cell_length_a     6.89431
_cell_length_b     6.89431
_cell_length_c     6.89431
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       231.71667
_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 0.87488 0.37504 0.37504 1.00000
  Ba2 Ba 0.37504 0.37504 0.87488 1.00000
  Ba3 Ba 0.37504 0.87488 0.37504 1.00000
  Ba4 Ba 0.37504 0.37504 0.37504 1.00000
  Ru1 Ru 0.75000 0.75000 0.75000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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