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Hf6Mn7

Alexandria ALEX

Alex-ID: agm007772073 · 空间群: R-3m (#166)

基础信息

化学式
Hf6Mn7
Alex-ID
agm007772073
元素数
2
位点数
13
空间群
R-3m (#166)
晶系
trigonal
体积
201.42
ų
晶胞参数 a
10.0041
Å
晶胞参数 b
10.0041
Å
晶胞参数 c
10.0041
Å
α 角
28.50
°
β 角
28.50
°
γ 角
28.50
°

组成

元素组成(原子分数)
组成信息
化学式
Hf6Mn7
Hf
6.00 · 46.2%
Mn
7.00 · 53.8%

能量与稳定性

凸包上方能量
0.0542
eV/atom
形成能
-0.1540
eV/atom
校正后总能量
-125.9091
eV
原始总能量
-125.9091
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0047
eV
费米能级态密度
14.1923
总磁矩
1.7745
μB

其他信息

原型 ID

A6B7_0_spg166

分解产物

HfMn2 Hf

计算时间

2024-04-07 16:20:42

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: agm007772073).

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 agm007772073
data_agm007772073
_cell_length_a     10.00407
_cell_length_b     10.00407
_cell_length_c     10.00407
_cell_angle_alpha  28.49538
_cell_angle_beta   28.49538
_cell_angle_gamma  28.49538
_cell_volume       201.42251
_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 0.16653 0.16653 0.16653 1.00000
  Hf2 Hf 0.83347 0.83347 0.83347 1.00000
  Hf3 Hf 0.34933 0.34933 0.34933 1.00000
  Hf4 Hf 0.65067 0.65067 0.65067 1.00000
  Hf5 Hf 0.45012 0.45012 0.45012 1.00000
  Hf6 Hf 0.54988 0.54988 0.54988 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.59006 0.09739 0.09739 1.00000
  Mn3 Mn 0.09739 0.59006 0.09739 1.00000
  Mn4 Mn 0.09739 0.09739 0.59006 1.00000
  Mn5 Mn 0.40994 0.90261 0.90261 1.00000
  Mn6 Mn 0.90261 0.40994 0.90261 1.00000
  Mn7 Mn 0.90261 0.90261 0.40994 1.00000
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