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Mg3GaAg12

Alexandria ALEX

Alex-ID: agm005894017 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Mg3GaAg12
Alex-ID
agm005894017
元素数
3
位点数
16
空间群
P4/mmm (#123)
晶系
tetragonal
体积
285.99
ų
晶胞参数 a
4.1104
Å
晶胞参数 b
4.1104
Å
晶胞参数 c
16.9268
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
Mg3GaAg12
Mg
3.00 · 18.8%
Ga
1.00 · 6.3%
Ag
12.00 · 75.0%

能量与稳定性

凸包上方能量
0.0219
eV/atom
形成能
-0.1087
eV/atom
校正后总能量
-43.7667
eV
原始总能量
-43.7667
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
4.2302
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C12_5_spg123

分解产物

GaAg3 MgAg3

计算时间

2023-07-22 02:50:27.621245

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: agm005894017).

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 agm005894017
data_agm005894017
_cell_length_a     4.11041
_cell_length_b     4.11041
_cell_length_c     16.92678
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       285.98583
_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 0.00000 0.00000 0.24741 1.00000
  Mg2 Mg 0.00000 0.00000 0.50000 1.00000
  Mg3 Mg 0.00000 0.00000 0.75259 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.50000 0.50000 0.24763 1.00000
  Ag3 Ag 0.50000 0.50000 0.50000 1.00000
  Ag4 Ag 0.50000 0.50000 0.75237 1.00000
  Ag5 Ag 0.50000 0.00000 0.12265 1.00000
  Ag6 Ag 0.50000 0.00000 0.37379 1.00000
  Ag7 Ag 0.50000 0.00000 0.62621 1.00000
  Ag8 Ag 0.50000 0.00000 0.87735 1.00000
  Ag9 Ag 0.00000 0.50000 0.12265 1.00000
  Ag10 Ag 0.00000 0.50000 0.37379 1.00000
  Ag11 Ag 0.00000 0.50000 0.62621 1.00000
  Ag12 Ag 0.00000 0.50000 0.87735 1.00000
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