导航

HEAS Data Platform · 材料科学计算数据库

Be6Ir

Alexandria ALEX

Alex-ID: agm005405618 · 空间群: Im-3m (#229)

基础信息

化学式
Be6Ir
Alex-ID
agm005405618
元素数
2
位点数
7
空间群
Im-3m (#229)
晶系
cubic
体积
79.28
ų
晶胞参数 a
4.6874
Å
晶胞参数 b
4.6874
Å
晶胞参数 c
4.6874
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成(原子分数)
组成信息
化学式
Be6Ir
Be
6.00 · 85.7%
Ir
1.00 · 14.3%

能量与稳定性

凸包上方能量
1.7303
eV/atom
形成能
1.3734
eV/atom
校正后总能量
-21.6041
eV
原始总能量
-21.6041
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
4.9246
总磁矩
0.0000
μB

其他信息

原型 ID

AB6_105_spg229

分解产物

Be5Ir Be

计算时间

2022-12-15 15:50:49.166115

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: agm005405618).

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 agm005405618
data_agm005405618
_cell_length_a     4.68743
_cell_length_b     4.68743
_cell_length_c     4.68743
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       79.28364
_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
  Be1 Be 0.25000 0.75000 0.50000 1.00000
  Be2 Be 0.50000 0.75000 0.25000 1.00000
  Be3 Be 0.25000 0.50000 0.75000 1.00000
  Be4 Be 0.75000 0.25000 0.50000 1.00000
  Be5 Be 0.50000 0.25000 0.75000 1.00000
  Be6 Be 0.75000 0.50000 0.25000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
获取直接链接