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MgCdCu

Alexandria ALEX

Alex-ID: agm003609529 · 空间群: C2/m (#12)

基础信息

化学式
MgCdCu
Alex-ID
agm003609529
元素数
3
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
114.83
ų
晶胞参数 a
3.8015
Å
晶胞参数 b
5.0318
Å
晶胞参数 c
6.3763
Å
α 角
99.05
°
β 角
107.34
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
MgCdCu
Mg
2.00 · 33.3%
Cd
2.00 · 33.3%
Cu
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0990
eV/atom
形成能
0.0073
eV/atom
校正后总能量
-13.3122
eV
原始总能量
-13.3122
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0898
eV
费米能级态密度
1.6895
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_808_spg8

分解产物

MgCd3 MgCd MgCu2

计算时间

2022-03-07 13:57:01.328939

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: agm003609529).

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 agm003609529
data_agm003609529
_cell_length_a     3.80154
_cell_length_b     5.03177
_cell_length_c     6.37626
_cell_angle_alpha  99.05222
_cell_angle_beta   107.34358
_cell_angle_gamma  90.00000
_cell_volume       114.83025
_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 0.13733 0.32394 0.27465 1.00000
  Mg2 Mg 0.86267 0.67606 0.72535 1.00000
  Cd1 Cd 0.42934 0.22412 0.85868 1.00000
  Cd2 Cd 0.57066 0.77588 0.14132 1.00000
  Cu1 Cu 0.23134 0.85071 0.46268 1.00000
  Cu2 Cu 0.76866 0.14929 0.53732 1.00000
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