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HfMnGe3

Alexandria ALEX

Alex-ID: agm017014082 · 空间群: Pbcm (#57)

Alexandria Database API

基础信息

化学式
HfMnGe3
Alex-ID
agm017014082
元素数
3
位点数
20
空间群
Pbcm (#57)
晶系
orthorhombic
体积
333.12
ų
晶胞参数 a
5.3806
Å
晶胞参数 b
5.3859
Å
晶胞参数 c
11.4950
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
HfMnGe3
Hf
4.00 · 20.0%
Mn
4.00 · 20.0%
Ge
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0493
eV/atom
形成能
-0.3242
eV/atom
校正后总能量
-138.3838
eV
原始总能量
-138.3838
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0094
eV
费米能级态密度
9.0836
总磁矩
7.4129
μB

其他信息

原型 ID

ABC3_5010_spg13

分解产物

HfMnGe2 Ge

计算时间

2025-01-22 20:22:35

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: agm017014082).

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 agm017014082
data_agm017014082
_cell_length_a     5.38058
_cell_length_b     5.38594
_cell_length_c     11.49500
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       333.11895
_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 0.25000 0.25422 0.68906 1.00000
  Hf2 Hf 0.75000 0.24574 0.31161 1.00000
  Hf3 Hf 0.25000 0.75426 0.31161 1.00000
  Hf4 Hf 0.75000 0.74578 0.68906 1.00000
  Mn1 Mn 0.00000 0.00000 0.10204 1.00000
  Mn2 Mn 0.50000 0.50000 0.89866 1.00000
  Mn3 Mn 0.00000 0.50000 0.89866 1.00000
  Mn4 Mn 0.50000 0.00000 0.10204 1.00000
  Ge1 Ge 0.50000 0.00000 0.49951 1.00000
  Ge2 Ge 0.00000 0.50000 0.50113 1.00000
  Ge3 Ge 0.50000 0.50000 0.50113 1.00000
  Ge4 Ge 0.00000 0.00000 0.49951 1.00000
  Ge5 Ge 0.75000 0.87803 0.93106 1.00000
  Ge6 Ge 0.25000 0.62202 0.06965 1.00000
  Ge7 Ge 0.75000 0.37798 0.06965 1.00000
  Ge8 Ge 0.25000 0.12197 0.93106 1.00000
  Ge9 Ge 0.75000 0.23504 0.76568 1.00000
  Ge10 Ge 0.25000 0.26502 0.23497 1.00000
  Ge11 Ge 0.75000 0.73498 0.23497 1.00000
  Ge12 Ge 0.25000 0.76496 0.76568 1.00000
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