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Cr6FeCo8

Alexandria ALEX

Alex-ID: agm013267696 · 空间群: P-1 (#2)

基础信息

化学式
Cr6FeCo8
Alex-ID
agm013267696
元素数
3
位点数
15
空间群
P-1 (#2)
晶系
triclinic
体积
166.81
ų
晶胞参数 a
4.5332
Å
晶胞参数 b
6.2029
Å
晶胞参数 c
6.2928
Å
α 角
88.64
°
β 角
103.97
°
γ 角
103.59
°

组成

元素组成(原子分数)
组成信息
化学式
Cr6FeCo8
Cr
6.00 · 40.0%
Fe
1.00 · 6.7%
Co
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.1655
eV/atom
形成能
0.1591
eV/atom
校正后总能量
-120.8072
eV
原始总能量
-120.8072
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0011
eV
费米能级态密度
19.9957
总磁矩
11.3085
μB

其他信息

原型 ID

AB6C8_38_spg148

分解产物

FeCo Cr Co

计算时间

2024-07-09 00:00:44.020300

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: agm013267696).

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 agm013267696
data_agm013267696
_cell_length_a     4.53320
_cell_length_b     6.20291
_cell_length_c     6.29285
_cell_angle_alpha  88.64389
_cell_angle_beta   103.96741
_cell_angle_gamma  103.58551
_cell_volume       166.81015
_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
  Cr1 Cr 0.80485 0.64661 0.29547 1.00000
  Cr2 Cr 0.17909 0.65180 0.09167 1.00000
  Cr3 Cr 0.17971 0.98062 0.40069 1.00000
  Cr4 Cr 0.82029 0.01938 0.59931 1.00000
  Cr5 Cr 0.82091 0.34820 0.90833 1.00000
  Cr6 Cr 0.19515 0.35339 0.70453 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.40764 0.01755 0.79689 1.00000
  Co2 Co 0.58925 0.32885 0.49752 1.00000
  Co3 Co 0.58290 0.67568 0.90082 1.00000
  Co4 Co 0.98341 0.67993 0.69383 1.00000
  Co5 Co 0.01659 0.32007 0.30617 1.00000
  Co6 Co 0.41710 0.32432 0.09918 1.00000
  Co7 Co 0.41075 0.67115 0.50248 1.00000
  Co8 Co 0.59236 0.98245 0.20311 1.00000
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