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Hf6MnFe5

Alexandria ALEX

Alex-ID: agm006115154 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Hf6MnFe5
Alex-ID
agm006115154
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
184.99
ų
晶胞参数 a
4.4370
Å
晶胞参数 b
6.2698
Å
晶胞参数 c
7.6790
Å
α 角
114.09
°
β 角
106.79
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Hf6MnFe5
Mn
1.00 · 8.3%
Hf
6.00 · 50.0%
Fe
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.3050
eV/atom
校正后总能量
-114.8638
eV
原始总能量
-114.8638
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.4730
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_53_spg71

分解产物

Hf6MnFe5

计算时间

2023-09-01 09:00:29.201572

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: agm006115154).

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 agm006115154
data_agm006115154
_cell_length_a     4.43703
_cell_length_b     6.26984
_cell_length_c     7.67902
_cell_angle_alpha  114.09378
_cell_angle_beta   106.79136
_cell_angle_gamma  90.00264
_cell_volume       184.99084
_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
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Hf1 Hf 0.83392 0.58440 0.66778 1.00000
  Hf2 Hf 0.83386 0.08338 0.66778 1.00000
  Hf3 Hf 0.50005 0.75101 0.00000 1.00000
  Hf4 Hf 0.49995 0.24899 1.00000 1.00000
  Hf5 Hf 0.16614 0.91662 0.33222 1.00000
  Hf6 Hf 0.16608 0.41560 0.33222 1.00000
  Fe1 Fe 0.66737 0.16737 0.33475 1.00000
  Fe2 Fe 0.33304 0.33304 0.66607 1.00000
  Fe3 Fe 0.00000 0.50000 0.00000 1.00000
  Fe4 Fe 0.66696 0.66696 0.33393 1.00000
  Fe5 Fe 0.33263 0.83263 0.66525 1.00000
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