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Cr7Fe

Alexandria ALEX

Alex-ID: agm005547762 · 空间群: R-3m (#166)

基础信息

化学式
Cr7Fe
Alex-ID
agm005547762
元素数
2
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
183.57
ų
晶胞参数 a
5.6833
Å
晶胞参数 b
5.6833
Å
晶胞参数 c
5.6833
Å
α 角
89.99
°
β 角
89.99
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
Cr7Fe
Cr
14.00 · 87.5%
Fe
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.0425
eV/atom
形成能
0.0421
eV/atom
校正后总能量
-150.9789
eV
原始总能量
-150.9789
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0154
eV
费米能级态密度
14.5975
总磁矩
3.5936
μB

其他信息

原型 ID

AB7_17_spg166

分解产物

CrFe11 Cr

计算时间

2023-05-29 10:20:58.052749

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: agm005547762).

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 agm005547762
data_agm005547762
_cell_length_a     5.68329
_cell_length_b     5.68329
_cell_length_c     5.68329
_cell_angle_alpha  89.99447
_cell_angle_beta   89.99447
_cell_angle_gamma  90.00554
_cell_volume       183.56872
_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 0.62624 0.62624 0.37376 1.00000
  Cr2 Cr 0.62403 0.12753 0.37597 1.00000
  Cr3 Cr 0.12753 0.62403 0.37597 1.00000
  Cr4 Cr 0.12680 0.12680 0.37515 1.00000
  Cr5 Cr 0.87320 0.37515 0.12680 1.00000
  Cr6 Cr 0.37515 0.87320 0.12680 1.00000
  Cr7 Cr 0.37597 0.37597 0.12753 1.00000
  Cr8 Cr 0.62403 0.62403 0.87247 1.00000
  Cr9 Cr 0.62485 0.12680 0.87320 1.00000
  Cr10 Cr 0.12680 0.62485 0.87320 1.00000
  Cr11 Cr 0.87320 0.87320 0.62485 1.00000
  Cr12 Cr 0.87247 0.37597 0.62403 1.00000
  Cr13 Cr 0.37597 0.87247 0.62403 1.00000
  Cr14 Cr 0.37376 0.37376 0.62624 1.00000
  Fe1 Fe 0.87409 0.87409 0.12591 1.00000
  Fe2 Fe 0.12591 0.12591 0.87409 1.00000
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