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Sm3Ho4

Alexandria ALEX

Alex-ID: agm009935367 · 空间群: C2/m (#12)

基础信息

化学式
Sm3Ho4
Alex-ID
agm009935367
元素数
2
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
224.65
ų
晶胞参数 a
7.9851
Å
晶胞参数 b
7.9851
Å
晶胞参数 c
8.7395
Å
α 角
68.70
°
β 角
68.70
°
γ 角
25.75
°

组成

元素组成(原子分数)
组成信息
化学式
Sm3Ho4
Sm
3.00 · 42.9%
Ho
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.0243
eV/atom
形成能
0.0211
eV/atom
校正后总能量
-32.3370
eV
原始总能量
-32.3370
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
10.0210
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4_1872_spg2

分解产物

Sm2Ho7 Sm

计算时间

2024-05-10 15:36:22.637109

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: agm009935367).

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 agm009935367
data_agm009935367
_cell_length_a     7.98510
_cell_length_b     7.98510
_cell_length_c     8.73952
_cell_angle_alpha  68.70077
_cell_angle_beta   68.70077
_cell_angle_gamma  25.74849
_cell_volume       224.64814
_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
  Sm2 Sm 0.14182 0.14182 0.57269 1.00000
  Sm3 Sm 0.85818 0.85818 0.42731 1.00000
  Ho1 Ho 0.28442 0.28442 0.14248 1.00000
  Ho2 Ho 0.71558 0.71558 0.85752 1.00000
  Ho3 Ho 0.57277 0.57277 0.28408 1.00000
  Ho4 Ho 0.42723 0.42723 0.71592 1.00000
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