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Mg2(CdFe)3

Alexandria ALEX

Alex-ID: agm009367441 · 空间群: Cmcm (#63)

基础信息

化学式
Mg2(CdFe)3
Alex-ID
agm009367441
元素数
3
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
286.92
ų
晶胞参数 a
5.6402
Å
晶胞参数 b
5.6402
Å
晶胞参数 c
12.0686
Å
α 角
90.00
°
β 角
90.00
°
γ 角
131.64
°

组成

元素组成(原子分数)
组成信息
化学式
Mg2(CdFe)3
Mg
4.00 · 25.0%
Cd
6.00 · 37.5%
Fe
6.00 · 37.5%

能量与稳定性

凸包上方能量
0.3354
eV/atom
形成能
0.2787
eV/atom
校正后总能量
-58.2369
eV
原始总能量
-58.2369
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0028
eV
费米能级态密度
10.7095
总磁矩
14.1359
μB

其他信息

原型 ID

A2B3C3_64_spg63

分解产物

MgCd3 MgCd Fe

计算时间

2024-05-29 18:10:00.047037

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: agm009367441).

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 agm009367441
data_agm009367441
_cell_length_a     5.64023
_cell_length_b     5.64023
_cell_length_c     12.06858
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  131.64121
_cell_volume       286.91741
_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
  Mg1 Mg 0.74374 0.25626 0.40083 1.00000
  Mg2 Mg 0.25626 0.74374 0.90083 1.00000
  Mg3 Mg 0.74374 0.25626 0.09917 1.00000
  Mg4 Mg 0.25626 0.74374 0.59917 1.00000
  Cd1 Cd 0.55626 0.44374 0.88940 1.00000
  Cd2 Cd 0.44374 0.55626 0.38940 1.00000
  Cd3 Cd 0.55626 0.44374 0.61060 1.00000
  Cd4 Cd 0.44374 0.55626 0.11060 1.00000
  Cd5 Cd 0.77801 0.22199 0.75000 1.00000
  Cd6 Cd 0.22199 0.77801 0.25000 1.00000
  Fe1 Fe 0.92579 0.07421 0.93152 1.00000
  Fe2 Fe 0.07421 0.92579 0.43152 1.00000
  Fe3 Fe 0.92579 0.07421 0.56848 1.00000
  Fe4 Fe 0.07421 0.92579 0.06848 1.00000
  Fe5 Fe 0.04165 0.95835 0.75000 1.00000
  Fe6 Fe 0.95835 0.04165 0.25000 1.00000
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