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CaMg7Al5

Alexandria ALEX

Alex-ID: agm006072001 · 空间群: Imm2 (#44)

Alexandria Database API

基础信息

化学式
CaMg7Al5
Alex-ID
agm006072001
元素数
3
位点数
13
空间群
Imm2 (#44)
晶系
orthorhombic
体积
277.19
ų
晶胞参数 a
5.5802
Å
晶胞参数 b
7.5803
Å
晶胞参数 c
7.5803
Å
α 角
81.70
°
β 角
68.40
°
γ 角
68.40
°

组成

元素组成（原子分数）
组成信息
化学式
CaMg7Al5
Ca
1.00 · 7.7%
Mg
7.00 · 53.8%
Al
5.00 · 38.5%

能量与稳定性

凸包上方能量
0.0230
eV/atom
形成能
-0.0717
eV/atom
校正后总能量
-32.8242
eV
原始总能量
-32.8242
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.4462
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C7_45_spg44

分解产物

Mg17Al12 Mg CaAl2

计算时间

2023-08-07 22:15:04.843048

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: agm006072001).

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 agm006072001
data_agm006072001
_cell_length_a     5.58023
_cell_length_b     7.58035
_cell_length_c     7.58035
_cell_angle_alpha  81.69841
_cell_angle_beta   68.40322
_cell_angle_gamma  68.40323
_cell_volume       277.19413
_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
  Ca1 Ca 0.00859 0.99141 0.99141 1.00000
  Mg1 Mg 0.64952 0.35048 0.35048 1.00000
  Mg2 Mg 0.35321 0.64679 0.64679 1.00000
  Mg3 Mg 0.99766 0.35294 0.65174 1.00000
  Mg4 Mg 0.99766 0.65174 0.35294 1.00000
  Mg5 Mg 0.27780 0.22220 0.22220 1.00000
  Mg6 Mg 0.49991 0.79402 0.20615 1.00000
  Mg7 Mg 0.49991 0.20615 0.79402 1.00000
  Al1 Al 0.49873 0.99647 0.50557 1.00000
  Al2 Al 0.99923 0.99647 0.50557 1.00000
  Al3 Al 0.49873 0.50557 0.99647 1.00000
  Al4 Al 0.99923 0.50557 0.99647 1.00000
  Al5 Al 0.71981 0.78019 0.78019 1.00000
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