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HfMn

Alexandria ALEX

Alex-ID: agm010144686 · 空间群: Pnma (#62)

基础信息

化学式
HfMn
Alex-ID
agm010144686
元素数
2
位点数
16
空间群
Pnma (#62)
晶系
orthorhombic
体积
273.43
ų
晶胞参数 a
11.3211
Å
晶胞参数 b
4.4227
Å
晶胞参数 c
7.0275
Å
α 角
51.00
°
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
HfMn
Hf
8.00 · 50.0%
Mn
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.1912
eV/atom
形成能
-0.0022
eV/atom
校正后总能量
-153.0187
eV
原始总能量
-153.0187
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0026
eV
费米能级态密度
15.0740
总磁矩
16.4174
μB

其他信息

原型 ID

AB_330_spg19

分解产物

HfMn2 Hf

计算时间

2024-03-17 15:45:44.003469

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: agm010144686).

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 agm010144686
data_agm010144686
_cell_length_a     11.32106
_cell_length_b     4.42266
_cell_length_c     7.02745
_cell_angle_alpha  50.99545
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       273.42797
_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 0.04701 0.52182 0.22809 1.00000
  Hf2 Hf 0.54701 0.47818 0.27191 1.00000
  Hf3 Hf 0.95299 0.47818 0.77191 1.00000
  Hf4 Hf 0.45299 0.52182 0.72809 1.00000
  Hf5 Hf 0.80201 0.25251 0.49766 1.00000
  Hf6 Hf 0.30201 0.74749 0.00234 1.00000
  Hf7 Hf 0.19799 0.74749 0.50234 1.00000
  Hf8 Hf 0.69799 0.25251 0.99766 1.00000
  Mn1 Mn 0.09785 0.01508 0.73489 1.00000
  Mn2 Mn 0.59785 0.98492 0.76511 1.00000
  Mn3 Mn 0.90215 0.98492 0.26511 1.00000
  Mn4 Mn 0.40215 0.01508 0.23489 1.00000
  Mn5 Mn 0.83724 0.75417 0.99605 1.00000
  Mn6 Mn 0.33724 0.24583 0.50395 1.00000
  Mn7 Mn 0.16276 0.24583 0.00395 1.00000
  Mn8 Mn 0.66276 0.75417 0.49605 1.00000
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