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Ho5Mg5Ag2

Alexandria ALEX

Alex-ID: agm005656149 · 空间群: C2/m (#12)

基础信息

化学式
Ho5Mg5Ag2
Alex-ID
agm005656149
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
307.77
ų
晶胞参数 a
5.8171
Å
晶胞参数 b
5.8171
Å
晶胞参数 c
12.8282
Å
α 角
73.74
°
β 角
73.74
°
γ 角
48.15
°

组成

元素组成(原子分数)
组成信息
化学式
Ho5Mg5Ag2
Ho
5.00 · 41.7%
Mg
5.00 · 41.7%
Ag
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0676
eV/atom
形成能
-0.1029
eV/atom
校正后总能量
-37.8023
eV
原始总能量
-37.8023
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
10.1625
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C5_172_spg12

分解产物

HoMgAg HoMg

计算时间

2023-06-20 17:52:25.148219

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: agm005656149).

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 agm005656149
data_agm005656149
_cell_length_a     5.81713
_cell_length_b     5.81713
_cell_length_c     12.82822
_cell_angle_alpha  73.74292
_cell_angle_beta   73.74291
_cell_angle_gamma  48.14819
_cell_volume       307.77027
_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 0.83697 0.83697 0.41308 1.00000
  Ho2 Ho 0.49231 0.49231 0.79039 1.00000
  Ho3 Ho 0.50769 0.50769 0.20961 1.00000
  Ho4 Ho 0.16303 0.16303 0.58692 1.00000
  Ho5 Ho 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Mg2 Mg 0.27104 0.27104 0.07285 1.00000
  Mg3 Mg 0.16446 0.16446 0.32727 1.00000
  Mg4 Mg 0.83554 0.83554 0.67273 1.00000
  Mg5 Mg 0.72896 0.72896 0.92715 1.00000
  Ag1 Ag 0.20759 0.20759 0.79733 1.00000
  Ag2 Ag 0.79241 0.79241 0.20267 1.00000
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