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Ca2MgGa5Cu2

Alexandria ALEX

Alex-ID: agm005138972 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
Ca2MgGa5Cu2
Alex-ID
agm005138972
元素数
4
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
377.91
ų
晶胞参数 a
4.0560
Å
晶胞参数 b
9.6526
Å
晶胞参数 c
9.6526
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ca2MgGa5Cu2
Ca
4.00 · 20.0%
Mg
2.00 · 10.0%
Ga
10.00 · 50.0%
Cu
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0806
eV/atom
形成能
-0.3090
eV/atom
校正后总能量
-64.3109
eV
原始总能量
-64.3109
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0157
eV
费米能级态密度
6.4018
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D5_50_spg127

分解产物

CaGa3Cu CaGa2 Mg2GaCu3

计算时间

2022-07-15 01:00:21.036641

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: agm005138972).

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 agm005138972
data_agm005138972
_cell_length_a     4.05602
_cell_length_b     9.65260
_cell_length_c     9.65260
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       377.91051
_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 0.00000 0.68459 0.18459 1.00000
  Ca2 Ca 0.00000 0.31541 0.81541 1.00000
  Ca3 Ca 0.00000 0.18459 0.31541 1.00000
  Ca4 Ca 0.00000 0.81541 0.68459 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.50000 0.50000 1.00000
  Ga1 Ga 0.50000 0.21352 0.05838 1.00000
  Ga2 Ga 0.50000 0.78648 0.94162 1.00000
  Ga3 Ga 0.50000 0.05838 0.78648 1.00000
  Ga4 Ga 0.50000 0.71352 0.44162 1.00000
  Ga5 Ga 0.50000 0.94162 0.21352 1.00000
  Ga6 Ga 0.50000 0.28648 0.55838 1.00000
  Ga7 Ga 0.50000 0.55838 0.71352 1.00000
  Ga8 Ga 0.50000 0.44162 0.28648 1.00000
  Ga9 Ga 0.50000 0.50000 0.00000 1.00000
  Ga10 Ga 0.50000 0.00000 0.50000 1.00000
  Cu1 Cu 0.00000 0.10892 0.60892 1.00000
  Cu2 Cu 0.00000 0.89108 0.39108 1.00000
  Cu3 Cu 0.00000 0.60892 0.89108 1.00000
  Cu4 Cu 0.00000 0.39108 0.10892 1.00000
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