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Mg2Ga4Ag5

Alexandria ALEX

Alex-ID: agm005661841 · 空间群: P-1 (#2)

基础信息

化学式
Mg2Ga4Ag5
Alex-ID
agm005661841
元素数
3
位点数
11
空间群
P-1 (#2)
晶系
triclinic
体积
202.93
ų
晶胞参数 a
6.3324
Å
晶胞参数 b
5.2059
Å
晶胞参数 c
7.0240
Å
α 角
69.61
°
β 角
87.01
°
γ 角
69.69
°

组成

元素组成(原子分数)
组成信息
化学式
Mg2Ga4Ag5
Mg
2.00 · 18.2%
Ga
4.00 · 36.4%
Ag
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.0548
eV/atom
形成能
-0.0736
eV/atom
校正后总能量
-30.3722
eV
原始总能量
-30.3722
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
2.6091
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C5_152_spg71

分解产物

Ga4Ag3 MgAg

计算时间

2023-06-22 02:02:46.214986

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: agm005661841).

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 agm005661841
data_agm005661841
_cell_length_a     6.33239
_cell_length_b     5.20594
_cell_length_c     7.02404
_cell_angle_alpha  69.60530
_cell_angle_beta   87.00574
_cell_angle_gamma  69.69437
_cell_volume       202.92922
_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 0.18862 0.53501 0.28884 1.00000
  Mg2 Mg 0.81138 0.46499 0.71116 1.00000
  Ga1 Ga 0.57509 0.15473 0.57116 1.00000
  Ga2 Ga 0.42491 0.84527 0.42884 1.00000
  Ga3 Ga 0.72130 0.54492 0.23754 1.00000
  Ga4 Ga 0.27870 0.45508 0.76246 1.00000
  Ag1 Ag 0.59241 0.18271 0.10453 1.00000
  Ag2 Ag 0.40759 0.81729 0.89547 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
  Ag4 Ag 0.08318 0.17157 0.08718 1.00000
  Ag5 Ag 0.91682 0.82843 0.91282 1.00000
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