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CrFeMo

Alexandria ALEX

Alex-ID: agm005691897 · 空间群: Imma (#74)

基础信息

化学式
CrFeMo
Alex-ID
agm005691897
元素数
3
位点数
6
空间群
Imma (#74)
晶系
orthorhombic
体积
75.36
ų
晶胞参数 a
4.7304
Å
晶胞参数 b
4.7304
Å
晶胞参数 c
4.7304
Å
α 角
90.90
°
β 角
118.13
°
γ 角
120.85
°

组成

元素组成(原子分数)
组成信息
化学式
CrFeMo
Cr
2.00 · 33.3%
Fe
2.00 · 33.3%
Mo
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0270
eV/atom
形成能
0.0154
eV/atom
校正后总能量
-57.7417
eV
原始总能量
-57.7417
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0300
eV
费米能级态密度
7.9235
总磁矩
0.0065
μB

其他信息

原型 ID

ABC_63_spg74

分解产物

CrFe3Mo2 Cr Mo

计算时间

2023-06-17 06:14:57.315926

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: agm005691897).

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 agm005691897
data_agm005691897
_cell_length_a     4.73042
_cell_length_b     4.73042
_cell_length_c     4.73042
_cell_angle_alpha  90.89897
_cell_angle_beta   118.13418
_cell_angle_gamma  120.84870
_cell_volume       75.36229
_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 0.00000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.00000 0.50000 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
  Mo1 Mo 0.25000 0.12249 0.87249 1.00000
  Mo2 Mo 0.75000 0.87751 0.12751 1.00000
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