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Mg4Ag3Rh

Alexandria ALEX

Alex-ID: agm047707463 · 空间群: Pmma (#51)

Alexandria Database API

基础信息

化学式
Mg4Ag3Rh
Alex-ID
agm047707463
元素数
3
位点数
16
空间群
Pmma (#51)
晶系
orthorhombic
体积
281.71
ų
晶胞参数 a
4.6110
Å
晶胞参数 b
6.6044
Å
晶胞参数 c
9.2506
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
Mg4Ag3Rh
Mg
8.00 · 50.0%
Ag
6.00 · 37.5%
Rh
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.0147
eV/atom
形成能
-0.3084
eV/atom
校正后总能量
-49.5019
eV
原始总能量
-49.5019
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0173
eV
费米能级态密度
5.8334
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_264_spg2

分解产物

Mg2AgRh MgAg

计算时间

2024-12-05 10:59:21

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: agm047707463).

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 agm047707463
data_agm047707463
_cell_length_a     4.61102
_cell_length_b     6.60443
_cell_length_c     9.25058
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       281.70929
_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 0.75000 0.74428 0.13339 1.00000
  Mg2 Mg 0.25000 0.72860 0.38354 1.00000
  Mg3 Mg 0.25000 0.74428 0.86661 1.00000
  Mg4 Mg 0.75000 0.72860 0.61646 1.00000
  Mg5 Mg 0.25000 0.27140 0.38354 1.00000
  Mg6 Mg 0.75000 0.25572 0.13339 1.00000
  Mg7 Mg 0.75000 0.27140 0.61646 1.00000
  Mg8 Mg 0.25000 0.25572 0.86661 1.00000
  Ag1 Ag 0.75000 0.50000 0.87372 1.00000
  Ag2 Ag 0.25000 0.50000 0.12628 1.00000
  Ag3 Ag 0.25000 0.00000 0.12531 1.00000
  Ag4 Ag 0.25000 0.00000 0.62239 1.00000
  Ag5 Ag 0.75000 0.00000 0.87469 1.00000
  Ag6 Ag 0.75000 0.00000 0.37761 1.00000
  Rh1 Rh 0.75000 0.50000 0.37100 1.00000
  Rh2 Rh 0.25000 0.50000 0.62900 1.00000
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