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Sm(Y5Ho2)2

Alexandria ALEX

Alex-ID: agm005997528 · 空间群: I4/m (#87)

基础信息

化学式
Sm(Y5Ho2)2
Alex-ID
agm005997528
元素数
3
位点数
15
空间群
I4/m (#87)
晶系
tetragonal
体积
569.75
ų
晶胞参数 a
7.6964
Å
晶胞参数 b
9.4254
Å
晶胞参数 c
9.4254
Å
α 角
80.40
°
β 角
65.90
°
γ 角
65.90
°

组成

元素组成(原子分数)
组成信息
化学式
Sm(Y5Ho2)2
Sm
1.00 · 6.7%
Y
10.00 · 66.7%
Ho
4.00 · 26.7%

能量与稳定性

凸包上方能量
0.7412
eV/atom
形成能
0.7357
eV/atom
校正后总能量
-76.6330
eV
原始总能量
-76.6330
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
18.5653
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C10_7_spg87

分解产物

Sm3(Y2Ho)2 Y5Ho SmHo5

计算时间

2023-08-08 18:44:08.193493

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: agm005997528).

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 agm005997528
data_agm005997528
_cell_length_a     7.69639
_cell_length_b     9.42535
_cell_length_c     9.42535
_cell_angle_alpha  80.40437
_cell_angle_beta   65.90309
_cell_angle_gamma  65.90309
_cell_volume       569.75321
_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 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.25000 0.50000 0.50000 1.00000
  Y2 Y 0.64753 0.30096 0.90066 1.00000
  Y3 Y 0.05151 0.09934 0.30096 1.00000
  Y4 Y 0.45181 0.90066 0.69904 1.00000
  Y5 Y 0.84916 0.69904 0.09934 1.00000
  Y6 Y 0.35247 0.69904 0.09934 1.00000
  Y7 Y 0.75000 0.50000 0.50000 1.00000
  Y8 Y 0.15084 0.30096 0.90066 1.00000
  Y9 Y 0.54819 0.09934 0.30096 1.00000
  Y10 Y 0.94849 0.90066 0.69904 1.00000
  Ho1 Ho 0.40039 0.79830 0.40093 1.00000
  Ho2 Ho 0.80132 0.59907 0.79830 1.00000
  Ho3 Ho 0.19868 0.40093 0.20170 1.00000
  Ho4 Ho 0.59961 0.20170 0.59907 1.00000
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