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Ac2Mg5Cu4

Alexandria ALEX

Alex-ID: agm005666648 · 空间群: Fmmm (#69)

Alexandria Database API

基础信息

化学式
Ac2Mg5Cu4
Alex-ID
agm005666648
元素数
3
位点数
11
空间群
Fmmm (#69)
晶系
orthorhombic
体积
248.79
ų
晶胞参数 a
5.9714
Å
晶胞参数 b
5.8091
Å
晶胞参数 c
8.8780
Å
α 角
80.05
°
β 角
70.35
°
γ 角
59.07
°

组成

元素组成（原子分数）
组成信息
化学式
Ac2Mg5Cu4
Ac
2.00 · 18.2%
Mg
5.00 · 45.5%
Cu
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.0848
eV/atom
形成能
-0.0499
eV/atom
校正后总能量
-33.3784
eV
原始总能量
-33.3784
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0193
eV
费米能级态密度
6.0060
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C5_92_spg69

分解产物

Ac(MgCu)2 AcMg2Cu Mg2Cu

计算时间

2023-06-22 04:01:16.790807

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: agm005666648).

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 agm005666648
data_agm005666648
_cell_length_a     5.97143
_cell_length_b     5.80908
_cell_length_c     8.87805
_cell_angle_alpha  80.04638
_cell_angle_beta   70.34820
_cell_angle_gamma  59.07112
_cell_volume       248.78822
_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
  Ac1 Ac 0.86478 0.00000 0.27044 1.00000
  Ac2 Ac 0.13522 1.00000 0.72956 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.50000 0.00000 1.00000
  Mg3 Mg 0.50000 0.50000 0.00000 1.00000
  Mg4 Mg 0.25000 0.50000 0.50000 1.00000
  Mg5 Mg 0.75000 0.50000 0.50000 1.00000
  Cu1 Cu 0.49542 0.27698 0.73218 1.00000
  Cu2 Cu 0.50458 0.72302 0.26782 1.00000
  Cu3 Cu 0.22760 0.27698 0.26782 1.00000
  Cu4 Cu 0.77240 0.72302 0.73218 1.00000
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