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Mg2As2Rh

Alexandria ALEX

Alex-ID: agm005408705 · 空间群: I4/mmm (#139)

基础信息

化学式
Mg2As2Rh
Alex-ID
agm005408705
元素数
3
位点数
5
空间群
I4/mmm (#139)
晶系
tetragonal
体积
101.39
ų
晶胞参数 a
5.9900
Å
晶胞参数 b
5.9900
Å
晶胞参数 c
5.9900
Å
α 角
136.26
°
β 角
136.26
°
γ 角
63.58
°

组成

元素组成(原子分数)
组成信息
化学式
Mg2As2Rh
Mg
2.00 · 40.0%
As
2.00 · 40.0%
Rh
1.00 · 20.0%

能量与稳定性

凸包上方能量
0.8188
eV/atom
形成能
0.1874
eV/atom
校正后总能量
-18.9029
eV
原始总能量
-18.9029
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0578
eV
费米能级态密度
3.7521
总磁矩
0.9625
μB

其他信息

原型 ID

AB2C2_5_spg139

分解产物

Mg4As6Rh7 Mg3As2 As2Rh

计算时间

2023-03-17 17:01:29.973069

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: agm005408705).

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 agm005408705
data_agm005408705
_cell_length_a     5.98998
_cell_length_b     5.98998
_cell_length_c     5.98998
_cell_angle_alpha  136.26131
_cell_angle_beta   136.26131
_cell_angle_gamma  63.57660
_cell_volume       101.38841
_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 0.25000 0.75000 0.50000 1.00000
  Mg2 Mg 0.75000 0.25000 0.50000 1.00000
  As1 As 0.61564 0.61564 0.00000 1.00000
  As2 As 0.38436 0.38436 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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