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Ho6MgFe2

Alexandria ALEX

Alex-ID: agm005705684 · 空间群: Immm (#71)

基础信息

化学式
Ho6MgFe2
Alex-ID
agm005705684
元素数
3
位点数
18
空间群
Immm (#71)
晶系
orthorhombic
体积
454.11
ų
晶胞参数 a
8.3921
Å
晶胞参数 b
8.3921
Å
晶胞参数 c
8.3921
Å
α 角
106.71
°
β 角
110.15
°
γ 角
111.59
°

组成

元素组成(原子分数)
组成信息
化学式
Ho6MgFe2
Ho
12.00 · 66.7%
Mg
2.00 · 11.1%
Fe
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0157
eV/atom
形成能
-0.0404
eV/atom
校正后总能量
-92.7090
eV
原始总能量
-92.7090
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0021
eV
费米能级态密度
21.9591
总磁矩
3.4684
μB

其他信息

原型 ID

AB2C6_730_spg71

分解产物

Ho3Fe Ho2Mg HoFe2

计算时间

2023-07-08 16:52:33.880949

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: agm005705684).

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 agm005705684
data_agm005705684
_cell_length_a     8.39205
_cell_length_b     8.39205
_cell_length_c     8.39205
_cell_angle_alpha  106.71167
_cell_angle_beta   110.14775
_cell_angle_gamma  111.59246
_cell_volume       454.10699
_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
  Ho1 Ho 0.52246 0.71019 0.81228 1.00000
  Ho2 Ho 0.47754 0.28981 0.18772 1.00000
  Ho3 Ho 0.10209 0.28981 0.81228 1.00000
  Ho4 Ho 0.89791 0.71019 0.18772 1.00000
  Ho5 Ho 0.78499 0.77234 0.55733 1.00000
  Ho6 Ho 0.21501 0.22766 0.44267 1.00000
  Ho7 Ho 0.21501 0.77234 0.98736 1.00000
  Ho8 Ho 0.78499 0.22766 0.01264 1.00000
  Ho9 Ho 0.70197 0.39307 0.69110 1.00000
  Ho10 Ho 0.29803 0.60693 0.30890 1.00000
  Ho11 Ho 0.29803 0.98913 0.69110 1.00000
  Ho12 Ho 0.70197 0.01087 0.30890 1.00000
  Mg1 Mg 0.00000 0.50000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.50000 0.39181 0.89181 1.00000
  Fe2 Fe 0.50000 0.60819 0.10819 1.00000
  Fe3 Fe 0.61510 0.00000 0.61510 1.00000
  Fe4 Fe 0.38490 1.00000 0.38490 1.00000
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