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Mg8AsRh4

Alexandria ALEX

Alex-ID: agm097722347 · 空间群: Pm (#6)

Alexandria Database API

基础信息

化学式
Mg8AsRh4
Alex-ID
agm097722347
元素数
3
位点数
13
空间群
Pm (#6)
晶系
monoclinic
体积
239.34
ų
晶胞参数 a
7.8681
Å
晶胞参数 b
4.1762
Å
晶胞参数 c
7.9741
Å
α 角
90.00
°
β 角
114.01
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Mg8AsRh4
Mg
8.00 · 61.5%
As
1.00 · 7.7%
Rh
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.1226
eV/atom
形成能
-0.3614
eV/atom
校正后总能量
-51.5098
eV
原始总能量
-51.5098
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
4.2798
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_1593_spg1

分解产物

Mg2Rh Mg7Rh5 Mg3As2

计算时间

2025-06-16 17:15:24

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: agm097722347).

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 agm097722347
data_agm097722347
_cell_length_a     7.86812
_cell_length_b     4.17618
_cell_length_c     7.97414
_cell_angle_alpha  90.00000
_cell_angle_beta   114.01311
_cell_angle_gamma  90.00000
_cell_volume       239.34247
_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 0.85796 0.00000 0.25108 1.00000
  Mg2 Mg 0.43778 0.00000 0.10760 1.00000
  Mg3 Mg 0.21807 0.00000 0.60249 1.00000
  Mg4 Mg 0.85603 0.00000 0.67715 1.00000
  Mg5 Mg 0.22284 0.50000 0.30836 1.00000
  Mg6 Mg 0.63831 0.50000 0.39927 1.00000
  Mg7 Mg 0.52459 0.50000 0.70881 1.00000
  Mg8 Mg 0.18936 0.50000 0.87355 1.00000
  As1 As 0.89150 0.50000 0.98642 1.00000
  Rh1 Rh 0.07590 0.00000 0.05466 1.00000
  Rh2 Rh 0.62745 0.50000 0.06956 1.00000
  Rh3 Rh 0.46353 0.00000 0.45902 1.00000
  Rh4 Rh 0.99668 0.50000 0.50203 1.00000
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