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HoMn6SnGe5

Alexandria ALEX

Alex-ID: agm022184635 · 空间群: P-6m2 (#187)

Alexandria Database API

基础信息

化学式
HoMn6SnGe5
Alex-ID
agm022184635
元素数
4
位点数
13
空间群
P-6m2 (#187)
晶系
hexagonal
体积
195.26
ų
晶胞参数 a
5.1972
Å
晶胞参数 b
5.1972
Å
晶胞参数 c
8.3471
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
HoMn6SnGe5
Ho
1.00 · 7.7%
Mn
6.00 · 46.2%
Sn
1.00 · 7.7%
Ge
5.00 · 38.5%

能量与稳定性

凸包上方能量
0.0221
eV/atom
形成能
-0.2698
eV/atom
校正后总能量
-90.1930
eV
原始总能量
-90.1930
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
7.2033
总磁矩
11.9595
μB

其他信息

原型 ID

ABC5D6_36_spg187

分解产物

HoMn6(Sn2Ge)2 Ho(MnGe)6

计算时间

2024-09-30 13:17:03.112477

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: agm022184635).

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 agm022184635
data_agm022184635
_cell_length_a     5.19720
_cell_length_b     5.19720
_cell_length_c     8.34712
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       195.25666
_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
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.00544 0.50272 0.24294 1.00000
  Mn2 Mn 0.49728 0.99456 0.24294 1.00000
  Mn3 Mn 0.49728 0.50272 0.24294 1.00000
  Mn4 Mn 0.00544 0.50272 0.75706 1.00000
  Mn5 Mn 0.49728 0.99456 0.75706 1.00000
  Mn6 Mn 0.49728 0.50272 0.75706 1.00000
  Sn1 Sn 0.66667 0.33333 0.50000 1.00000
  Ge1 Ge 0.33333 0.66667 0.00000 1.00000
  Ge2 Ge 0.66667 0.33333 0.00000 1.00000
  Ge3 Ge 0.00000 0.00000 0.33970 1.00000
  Ge4 Ge 0.00000 0.00000 0.66030 1.00000
  Ge5 Ge 0.33333 0.66667 0.50000 1.00000
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