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AsRu2

Alexandria ALEX

Alex-ID: agm005445346 · 空间群: C2/m (#12)

基础信息

化学式
AsRu2
Alex-ID
agm005445346
元素数
2
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
87.25
ų
晶胞参数 a
5.3861
Å
晶胞参数 b
5.3861
Å
晶胞参数 c
6.2194
Å
α 角
70.73
°
β 角
70.73
°
γ 角
30.98
°

组成

元素组成(原子分数)
组成信息
化学式
AsRu2
As
2.00 · 33.3%
Ru
4.00 · 66.7%

能量与稳定性

凸包上方能量
0.2083
eV/atom
形成能
0.0082
eV/atom
校正后总能量
-46.3529
eV
原始总能量
-46.3529
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0016
eV
费米能级态密度
4.9304
总磁矩
0.0000
μB

其他信息

原型 ID

AB2_4_spg12

分解产物

As2Ru Ru

计算时间

2023-03-18 06:09:12.307498

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: agm005445346).

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 agm005445346
data_agm005445346
_cell_length_a     5.38606
_cell_length_b     5.38606
_cell_length_c     6.21938
_cell_angle_alpha  70.72720
_cell_angle_beta   70.72720
_cell_angle_gamma  30.97903
_cell_volume       87.25057
_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
  As1 As 0.30428 0.30428 0.66975 1.00000
  As2 As 0.69572 0.69572 0.33025 1.00000
  Ru1 Ru 0.93938 0.93938 0.33429 1.00000
  Ru2 Ru 0.63051 0.63051 0.99139 1.00000
  Ru3 Ru 0.36949 0.36949 0.00861 1.00000
  Ru4 Ru 0.06062 0.06062 0.66571 1.00000
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