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Hf6Fe3ReOs2

Alexandria ALEX

Alex-ID: agm034792706 · 空间群: Immm (#71)

基础信息

化学式
Hf6Fe3ReOs2
Alex-ID
agm034792706
元素数
4
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
198.47
ų
晶胞参数 a
7.8599
Å
晶胞参数 b
7.8599
Å
晶胞参数 c
7.8599
Å
α 角
146.40
°
β 角
131.80
°
γ 角
60.04
°

组成

元素组成(原子分数)
组成信息
化学式
Hf6Fe3ReOs2
Hf
6.00 · 50.0%
Fe
3.00 · 25.0%
Re
1.00 · 8.3%
Os
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0018
eV/atom
形成能
-0.4645
eV/atom
校正后总能量
-125.5897
eV
原始总能量
-125.5897
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
4.4366
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_208_spg12

分解产物

Hf4Fe3Os Hf6ReOs5 Hf9FeRe4 Hf21Re25

计算时间

2025-02-25 04:24:19

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: agm034792706).

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 agm034792706
data_agm034792706
_cell_length_a     7.85989
_cell_length_b     7.85989
_cell_length_c     7.85989
_cell_angle_alpha  146.40276
_cell_angle_beta   131.79875
_cell_angle_gamma  60.03545
_cell_volume       198.47032
_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
  Hf1 Hf 0.58384 0.33363 0.25021 1.00000
  Hf2 Hf 0.91658 0.66637 0.25021 1.00000
  Hf3 Hf 0.41616 0.66637 0.74979 1.00000
  Hf4 Hf 0.24947 0.00000 0.24947 1.00000
  Hf5 Hf 0.75053 0.00000 0.75053 1.00000
  Hf6 Hf 0.08342 0.33363 0.74979 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.83239 0.83239 0.00000 1.00000
  Fe3 Fe 0.16761 0.16761 0.00000 1.00000
  Re1 Re 0.00000 0.50000 0.50000 1.00000
  Os1 Os 0.33311 0.83311 0.50000 1.00000
  Os2 Os 0.66689 0.16689 0.50000 1.00000
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