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Ba4MoIr

Alexandria ALEX

Alex-ID: agm005475069 · 空间群: F-43m (#216)

基础信息

化学式
Ba4MoIr
Alex-ID
agm005475069
元素数
3
位点数
6
空间群
F-43m (#216)
晶系
cubic
体积
219.92
ų
晶胞参数 a
6.7752
Å
晶胞参数 b
6.7752
Å
晶胞参数 c
6.7752
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
Ba4MoIr
Ba
4.00 · 66.7%
Mo
1.00 · 16.7%
Ir
1.00 · 16.7%

能量与稳定性

凸包上方能量
1.6179
eV/atom
形成能
1.4690
eV/atom
校正后总能量
-18.5691
eV
原始总能量
-18.5691
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0031
eV
费米能级态密度
7.1164
总磁矩
4.6090
μB

其他信息

原型 ID

ABC4_12_spg216

分解产物

MoIr Ba6Ir Mo

计算时间

2023-03-21 15:03:28.665390

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: agm005475069).

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 agm005475069
data_agm005475069
_cell_length_a     6.77525
_cell_length_b     6.77525
_cell_length_c     6.77525
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       219.91784
_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 0.87276 0.37575 0.37575 1.00000
  Ba2 Ba 0.37575 0.37575 0.87276 1.00000
  Ba3 Ba 0.37575 0.87276 0.37575 1.00000
  Ba4 Ba 0.37575 0.37575 0.37575 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.75000 0.75000 0.75000 1.00000
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