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Mg3(URh)2

Alexandria ALEX

Alex-ID: agm010039979 · 空间群: C2/m (#12)

基础信息

化学式
Mg3(URh)2
Alex-ID
agm010039979
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
139.78
ų
晶胞参数 a
3.4320
Å
晶胞参数 b
5.8571
Å
晶胞参数 c
7.4279
Å
α 角
101.28
°
β 角
90.00
°
γ 角
106.99
°

组成

元素组成(原子分数)
组成信息
化学式
Mg3(URh)2
Mg
3.00 · 42.9%
U
2.00 · 28.6%
Rh
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.1895
eV/atom
形成能
-0.1887
eV/atom
校正后总能量
-43.3840
eV
原始总能量
-43.3839
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0032
eV
费米能级态密度
8.0040
总磁矩
2.3221
μB

其他信息

原型 ID

A2B2C3_213_spg12

分解产物

URh Mg44Rh7 U

计算时间

2024-03-29 02:04:56

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: agm010039979).

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 agm010039979
data_agm010039979
_cell_length_a     3.43199
_cell_length_b     5.85706
_cell_length_c     7.42788
_cell_angle_alpha  101.27632
_cell_angle_beta   90.00377
_cell_angle_gamma  106.99139
_cell_volume       139.77581
_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 0.50000 0.00000 0.00000 1.00000
  Mg2 Mg 0.61872 0.23937 0.42642 1.00000
  Mg3 Mg 0.38128 0.76063 0.57358 1.00000
  U1 U 0.25358 0.50699 0.12906 1.00000
  U2 U 0.74642 0.49301 0.87094 1.00000
  Rh1 Rh 0.07332 0.14619 0.70566 1.00000
  Rh2 Rh 0.92668 0.85381 0.29434 1.00000
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