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HfMnRe

Alexandria ALEX

Alex-ID: agm015537641 · 空间群: Amm2 (#38)

Alexandria Database API

基础信息

化学式
HfMnRe
Alex-ID
agm015537641
元素数
3
位点数
12
空间群
Amm2 (#38)
晶系
orthorhombic
体积
190.88
ų
晶胞参数 a
5.1339
Å
晶胞参数 b
5.1339
Å
晶胞参数 c
8.3631
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.01
°

组成

元素组成（原子分数）
组成信息
化学式
HfMnRe
Hf
4.00 · 33.3%
Mn
4.00 · 33.3%
Re
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0057
eV/atom
形成能
-0.3435
eV/atom
校正后总能量
-130.4068
eV
原始总能量
-130.4068
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0055
eV
费米能级态密度
11.7635
总磁矩
4.7848
μB

其他信息

原型 ID

ABC_47_spg38

分解产物

Hf2MnRe3 Hf2Mn3Re

计算时间

2025-01-22 20:04:02

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: agm015537641).

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 agm015537641
data_agm015537641
_cell_length_a     5.13390
_cell_length_b     5.13390
_cell_length_c     8.36309
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00520
_cell_volume       190.88379
_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 0.33414 0.66586 0.19254 1.00000
  Hf2 Hf 0.66711 0.33289 0.31509 1.00000
  Hf3 Hf 0.66711 0.33289 0.68491 1.00000
  Hf4 Hf 0.33414 0.66586 0.80746 1.00000
  Mn1 Mn 0.82942 0.17058 0.00000 1.00000
  Mn2 Mn 0.17415 0.35031 0.50000 1.00000
  Mn3 Mn 0.64969 0.82585 0.50000 1.00000
  Mn4 Mn 0.17263 0.82737 0.50000 1.00000
  Re1 Re 0.99913 0.00087 0.26378 1.00000
  Re2 Re 0.99913 0.00087 0.73622 1.00000
  Re3 Re 0.82978 0.65901 0.00000 1.00000
  Re4 Re 0.34099 0.17022 0.00000 1.00000
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