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Y3HoMg

Alexandria ALEX

Alex-ID: agm005774907 · 空间群: C2/m (#12)

基础信息

化学式
Y3HoMg
Alex-ID
agm005774907
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
303.35
ų
晶胞参数 a
3.5763
Å
晶胞参数 b
5.9733
Å
晶胞参数 c
14.3426
Å
α 角
86.28
°
β 角
97.16
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Y3HoMg
Y
6.00 · 60.0%
Ho
2.00 · 20.0%
Mg
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0427
eV/atom
形成能
-0.0081
eV/atom
校正后总能量
-51.2058
eV
原始总能量
-51.2058
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0117
eV
费米能级态密度
13.3088
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_6235_spg63

分解产物

YHo8 Y5Ho Y2Mg

计算时间

2023-07-04 18:11:19.039726

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: agm005774907).

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 agm005774907
data_agm005774907
_cell_length_a     3.57625
_cell_length_b     5.97331
_cell_length_c     14.34261
_cell_angle_alpha  86.28084
_cell_angle_beta   97.16183
_cell_angle_gamma  90.00000
_cell_volume       303.34712
_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
  Y1 Y 0.04657 0.28752 0.09315 1.00000
  Y2 Y 0.95343 0.71248 0.90685 1.00000
  Y3 Y 0.34829 0.87394 0.69659 1.00000
  Y4 Y 0.65171 0.12606 0.30341 1.00000
  Y5 Y 0.14433 0.62585 0.28866 1.00000
  Y6 Y 0.85567 0.37415 0.71134 1.00000
  Ho1 Ho 0.74733 0.74844 0.49466 1.00000
  Ho2 Ho 0.25267 0.25156 0.50534 1.00000
  Mg1 Mg 0.54959 0.79815 0.09918 1.00000
  Mg2 Mg 0.45041 0.20185 0.90082 1.00000
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