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SmHo4As5

Alexandria ALEX

Alex-ID: agm015872039 · 空间群: R-3m (#166)

基础信息

化学式
SmHo4As5
Alex-ID
agm015872039
元素数
3
位点数
10
空间群
R-3m (#166)
晶系
trigonal
体积
247.79
ų
晶胞参数 a
16.9465
Å
晶胞参数 b
16.9465
Å
晶胞参数 c
16.9465
Å
α 角
14.00
°
β 角
14.00
°
γ 角
14.00
°

组成

元素组成(原子分数)
组成信息
化学式
SmHo4As5
Sm
1.00 · 10.0%
Ho
4.00 · 40.0%
As
5.00 · 50.0%

能量与稳定性

凸包上方能量
0.0070
eV/atom
形成能
-1.5211
eV/atom
校正后总能量
-61.4965
eV
原始总能量
-61.4965
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2880
eV
费米能级态密度
1.1032
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C5_27_spg166

分解产物

HoAs SmAs

计算时间

2025-01-20 11:18:27

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: agm015872039).

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 agm015872039
data_agm015872039
_cell_length_a     16.94652
_cell_length_b     16.94652
_cell_length_c     16.94652
_cell_angle_alpha  13.99689
_cell_angle_beta   13.99689
_cell_angle_gamma  13.99689
_cell_volume       247.79237
_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
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.09901 0.09901 0.09901 1.00000
  Ho2 Ho 0.69968 0.69968 0.69968 1.00000
  Ho3 Ho 0.30032 0.30032 0.30032 1.00000
  Ho4 Ho 0.90099 0.90099 0.90099 1.00000
  As1 As 0.60067 0.60067 0.60067 1.00000
  As2 As 0.00000 0.00000 0.00000 1.00000
  As3 As 0.39933 0.39933 0.39933 1.00000
  As4 As 0.20149 0.20149 0.20149 1.00000
  As5 As 0.79851 0.79851 0.79851 1.00000
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