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B2IrRu

Alexandria ALEX

Alex-ID: agm005106573 · 空间群: P-6m2 (#187)

基础信息

化学式
B2IrRu
Alex-ID
agm005106573
元素数
3
位点数
4
空间群
P-6m2 (#187)
晶系
hexagonal
体积
42.19
ų
晶胞参数 a
2.9504
Å
晶胞参数 b
2.9504
Å
晶胞参数 c
5.5940
Å
α 角
90.00
°
β 角
90.00
°
γ 角
60.04
°

组成

元素组成(原子分数)
组成信息
化学式
B2IrRu
B
2.00 · 50.0%
Ir
1.00 · 25.0%
Ru
1.00 · 25.0%

能量与稳定性

凸包上方能量
0.0080
eV/atom
形成能
-0.2755
eV/atom
校正后总能量
-32.5938
eV
原始总能量
-32.5938
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
0.9865
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_7188_spg187

分解产物

B3Ru2 B4Ir5Ru

计算时间

2022-07-06 11:54:29.969742

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: agm005106573).

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 agm005106573
data_agm005106573
_cell_length_a     2.95043
_cell_length_b     2.95043
_cell_length_c     5.59402
_cell_angle_alpha  90.00088
_cell_angle_beta   90.00088
_cell_angle_gamma  60.03533
_cell_volume       42.18704
_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
  B1 B 0.20832 0.20832 0.74586 1.00000
  B2 B 0.20823 0.20823 0.25414 1.00000
  Ir1 Ir 0.54174 0.54174 0.99999 1.00000
  Ru1 Ru 0.54171 0.54171 0.50001 1.00000
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