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Al4CrOs

Alexandria ALEX

Alex-ID: agm069225136 · 空间群: C2/m (#12)

基础信息

化学式
Al4CrOs
Alex-ID
agm069225136
元素数
3
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
84.87
ų
晶胞参数 a
4.8016
Å
晶胞参数 b
4.8016
Å
晶胞参数 c
6.2634
Å
α 角
70.99
°
β 角
109.01
°
γ 角
141.23
°

组成

元素组成(原子分数)
组成信息
化学式
Al4CrOs
Al
4.00 · 66.7%
Cr
1.00 · 16.7%
Os
1.00 · 16.7%

能量与稳定性

凸包上方能量
0.0521
eV/atom
形成能
-0.3067
eV/atom
校正后总能量
-37.6753
eV
原始总能量
-37.6753
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0202
eV
费米能级态密度
2.1412
总磁矩
1.9715
μB

其他信息

原型 ID

ABC4_1110_spg12

分解产物

Al13Os4 Al3Cr4

计算时间

2024-12-04 18:38:36

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: agm069225136).

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 agm069225136
data_agm069225136
_cell_length_a     4.80164
_cell_length_b     4.80164
_cell_length_c     6.26341
_cell_angle_alpha  70.99431
_cell_angle_beta   109.00569
_cell_angle_gamma  141.22999
_cell_volume       84.86762
_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
  Al1 Al 0.65898 0.34102 0.32996 1.00000
  Al2 Al 0.65959 0.34041 0.82814 1.00000
  Al3 Al 0.34102 0.65898 0.67004 1.00000
  Al4 Al 0.34041 0.65959 0.17186 1.00000
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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