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Cr3Ru5

Alexandria ALEX

Alex-ID: agm005518924 · 空间群: Cm (#8)

基础信息

化学式
Cr3Ru5
Alex-ID
agm005518924
元素数
2
位点数
16
空间群
Cm (#8)
晶系
monoclinic
体积
215.75
ų
晶胞参数 a
4.7359
Å
晶胞参数 b
7.8153
Å
晶胞参数 c
6.7458
Å
α 角
97.75
°
β 角
110.58
°
γ 角
67.37
°

组成

元素组成(原子分数)
组成信息
化学式
Cr3Ru5
Ru
10.00 · 62.5%
Cr
6.00 · 37.5%

能量与稳定性

凸包上方能量
0.1677
eV/atom
形成能
0.1677
eV/atom
校正后总能量
-147.8149
eV
原始总能量
-147.8148
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0010
eV
费米能级态密度
16.4852
总磁矩
0.5187
μB

其他信息

原型 ID

A3B5_198_spg12

分解产物

Ru Cr

计算时间

2023-07-18 22:46:22

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: agm005518924).

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 agm005518924
data_agm005518924
_cell_length_a     4.73593
_cell_length_b     7.81525
_cell_length_c     6.74582
_cell_angle_alpha  97.74623
_cell_angle_beta   110.58404
_cell_angle_gamma  67.37438
_cell_volume       215.75061
_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
  Ru1 Ru 0.82079 0.45649 0.50006 1.00000
  Ru2 Ru 0.24727 0.54554 0.50095 1.00000
  Ru3 Ru 0.15991 0.83936 0.29212 1.00000
  Ru4 Ru 0.81539 0.16966 0.70624 1.00000
  Ru5 Ru 0.30085 0.29840 0.86499 1.00000
  Ru6 Ru 0.68412 0.69455 0.14392 1.00000
  Ru7 Ru 0.36808 0.83951 0.70876 1.00000
  Ru8 Ru 0.60922 0.16937 0.29403 1.00000
  Ru9 Ru 0.93540 0.29780 0.13541 1.00000
  Ru10 Ru 0.04126 0.69516 0.85718 1.00000
  Cr1 Cr 0.26984 0.99936 0.03795 1.00000
  Cr2 Cr 0.73233 0.99938 0.96268 1.00000
  Cr3 Cr 0.68678 0.49967 0.83256 1.00000
  Cr4 Cr 0.35286 0.49946 0.16859 1.00000
  Cr5 Cr 0.73366 0.87194 0.50037 1.00000
  Cr6 Cr 0.24879 0.12435 0.50064 1.00000
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