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Mg2FeP2Ru

Alexandria ALEX

Alex-ID: agm004755083 · 空间群: Ibam (#72)

基础信息

化学式
Mg2FeP2Ru
Alex-ID
agm004755083
元素数
4
位点数
12
空间群
Ibam (#72)
晶系
orthorhombic
体积
179.74
ų
晶胞参数 a
5.5594
Å
晶胞参数 b
5.5772
Å
晶胞参数 c
7.0077
Å
α 角
113.45
°
β 角
113.37
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Mg2FeP2Ru
Mg
4.00 · 33.3%
Fe
2.00 · 16.7%
P
4.00 · 33.3%
Ru
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0395
eV/atom
形成能
-0.5476
eV/atom
校正后总能量
-70.0666
eV
原始总能量
-70.0666
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0465
eV
费米能级态密度
7.5893
总磁矩
0.0007
μB

其他信息

原型 ID

ABC2D2_274_spg72

分解产物

MgPRu MgFeP

计算时间

2022-07-11 09:01:06.811156

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: agm004755083).

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 agm004755083
data_agm004755083
_cell_length_a     5.55941
_cell_length_b     5.57724
_cell_length_c     7.00769
_cell_angle_alpha  113.44926
_cell_angle_beta   113.36985
_cell_angle_gamma  90.00000
_cell_volume       179.74126
_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 0.42378 0.16765 0.33530 1.00000
  Mg2 Mg 0.57622 0.83235 0.66470 1.00000
  Mg3 Mg 0.08847 0.33235 0.66470 1.00000
  Mg4 Mg 0.91153 0.66765 0.33530 1.00000
  Fe1 Fe 0.50000 0.75000 0.00000 1.00000
  Fe2 Fe 0.50000 0.25000 0.00000 1.00000
  P1 P 0.83998 0.10668 0.21337 1.00000
  P2 P 0.37339 0.60668 0.21337 1.00000
  P3 P 0.62661 0.39332 0.78663 1.00000
  P4 P 0.16002 0.89332 0.78663 1.00000
  Ru1 Ru 0.00000 0.75000 0.00000 1.00000
  Ru2 Ru 0.00000 0.25000 0.00000 1.00000
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