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Mg6Ni2Rh

Alexandria ALEX

Alex-ID: agm005803485 · 空间群: Immm (#71)

基础信息

化学式
Mg6Ni2Rh
Alex-ID
agm005803485
元素数
3
位点数
18
空间群
Immm (#71)
晶系
orthorhombic
体积
312.15
ų
晶胞参数 a
7.4100
Å
晶胞参数 b
7.4100
Å
晶胞参数 c
7.4100
Å
α 角
105.85
°
β 角
112.44
°
γ 角
110.19
°

组成

元素组成(原子分数)
组成信息
化学式
Mg6Ni2Rh
Mg
12.00 · 66.7%
Ni
4.00 · 22.2%
Rh
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0355
eV/atom
形成能
-0.2273
eV/atom
校正后总能量
-61.0648
eV
原始总能量
-61.0648
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0309
eV
费米能级态密度
11.1075
总磁矩
-0.0002
μB

其他信息

原型 ID

AB2C6_1148_spg71

分解产物

Mg2Ni Mg5Rh2 MgNi2

计算时间

2023-07-08 16:11:18.111366

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: agm005803485).

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 agm005803485
data_agm005803485
_cell_length_a     7.41001
_cell_length_b     7.41001
_cell_length_c     7.41001
_cell_angle_alpha  105.85173
_cell_angle_beta   112.44129
_cell_angle_gamma  110.18879
_cell_volume       312.14969
_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 0.54164 0.72378 0.81787 1.00000
  Mg2 Mg 0.45836 0.27622 0.18213 1.00000
  Mg3 Mg 0.09409 0.27622 0.81787 1.00000
  Mg4 Mg 0.90591 0.72378 0.18213 1.00000
  Mg5 Mg 0.80611 0.75270 0.55881 1.00000
  Mg6 Mg 0.19389 0.24730 0.44119 1.00000
  Mg7 Mg 0.19389 0.75270 0.94659 1.00000
  Mg8 Mg 0.80611 0.24730 0.05341 1.00000
  Mg9 Mg 0.71345 0.38075 0.66730 1.00000
  Mg10 Mg 0.28655 0.61925 0.33270 1.00000
  Mg11 Mg 0.28655 0.95386 0.66730 1.00000
  Mg12 Mg 0.71345 0.04614 0.33270 1.00000
  Ni1 Ni 0.50000 0.37051 0.87051 1.00000
  Ni2 Ni 0.50000 0.62949 0.12949 1.00000
  Ni3 Ni 0.64917 0.00000 0.64917 1.00000
  Ni4 Ni 0.35083 1.00000 0.35083 1.00000
  Rh1 Rh 0.00000 0.50000 0.50000 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
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