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HfMnAs

Alexandria ALEX

Alex-ID: agm005683565 · 空间群: P-62m (#189)

Alexandria Database API

基础信息

化学式
HfMnAs
Alex-ID
agm005683565
元素数
3
位点数
9
空间群
P-62m (#189)
晶系
hexagonal
体积
137.56
ų
晶胞参数 a
3.6252
Å
晶胞参数 b
6.6195
Å
晶胞参数 c
6.6195
Å
α 角
120.00
°
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
HfMnAs
Hf
3.00 · 33.3%
Mn
3.00 · 33.3%
As
3.00 · 33.3%

能量与稳定性

凸包上方能量
0.0377
eV/atom
形成能
-0.6496
eV/atom
校正后总能量
-77.1638
eV
原始总能量
-77.1638
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
4.7286
总磁矩
1.8352
μB

其他信息

原型 ID

ABC_7463_spg189

分解产物

HfMnAs

计算时间

2023-06-17 20:18:01.392982

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: agm005683565).

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 agm005683565
data_agm005683565
_cell_length_a     3.62518
_cell_length_b     6.61947
_cell_length_c     6.61948
_cell_angle_alpha  119.99995
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       137.56457
_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 0.50000 0.40984 0.40984 1.00000
  Hf2 Hf 0.50000 1.00000 0.59016 1.00000
  Hf3 Hf 0.50000 0.59016 1.00000 1.00000
  Mn1 Mn 0.00000 0.75499 0.75500 1.00000
  Mn2 Mn 0.00000 1.00000 0.24500 1.00000
  Mn3 Mn 0.00000 0.24500 0.00000 1.00000
  As1 As 0.00000 0.33333 0.66667 1.00000
  As2 As 0.00000 0.66667 0.33333 1.00000
  As3 As 0.50000 1.00000 0.00000 1.00000
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