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Ca2MgCu

Alexandria ALEX

Alex-ID: agm005490157 · 空间群: I4/mmm (#139)

基础信息

化学式
Ca2MgCu
Alex-ID
agm005490157
元素数
3
位点数
8
空间群
I4/mmm (#139)
晶系
tetragonal
体积
218.62
ų
晶胞参数 a
9.5306
Å
晶胞参数 b
9.5306
Å
晶胞参数 c
9.5306
Å
α 角
149.79
°
β 角
149.79
°
γ 角
43.25
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2MgCu
Ca
4.00 · 50.0%
Mg
2.00 · 25.0%
Cu
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.1071
eV/atom
形成能
-0.0005
eV/atom
校正后总能量
-19.5212
eV
原始总能量
-19.5212
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0198
eV
费米能级态密度
7.0649
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_52_spg139

分解产物

CaMg2 Ca2Cu CaCu

计算时间

2023-03-19 01:47:02.333725

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: agm005490157).

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 agm005490157
data_agm005490157
_cell_length_a     9.53061
_cell_length_b     9.53061
_cell_length_c     9.53061
_cell_angle_alpha  149.78787
_cell_angle_beta   149.78787
_cell_angle_gamma  43.25287
_cell_volume       218.62090
_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 0.50000 0.00000 0.50000 1.00000
  Ca2 Ca 0.00000 0.50000 0.50000 1.00000
  Ca3 Ca 0.34062 0.34062 0.00000 1.00000
  Ca4 Ca 0.65938 0.65938 0.00000 1.00000
  Mg1 Mg 0.15723 0.15723 0.00000 1.00000
  Mg2 Mg 0.84277 0.84277 0.00000 1.00000
  Cu1 Cu 0.75000 0.25000 0.50000 1.00000
  Cu2 Cu 0.25000 0.75000 0.50000 1.00000
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