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Sm5Ho2

Alexandria ALEX

Alex-ID: agm007802502 · 空间群: C2/m (#12)

基础信息

化学式
Sm5Ho2
Alex-ID
agm007802502
元素数
2
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
230.37
ų
晶胞参数 a
8.0545
Å
晶胞参数 b
8.0545
Å
晶胞参数 c
8.8114
Å
α 角
68.64
°
β 角
111.36
°
γ 角
154.25
°

组成

元素组成(原子分数)
组成信息
化学式
Sm5Ho2
Sm
5.00 · 71.4%
Ho
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0213
eV/atom
形成能
0.0197
eV/atom
校正后总能量
-32.6368
eV
原始总能量
-32.6368
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0012
eV
费米能级态密度
10.3472
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5_8_spg2

分解产物

Sm2Ho7 Sm

计算时间

2025-04-19 06:57:02

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: agm007802502).

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 agm007802502
data_agm007802502
_cell_length_a     8.05447
_cell_length_b     8.05447
_cell_length_c     8.81141
_cell_angle_alpha  68.64406
_cell_angle_beta   111.35594
_cell_angle_gamma  154.24922
_cell_volume       230.37278
_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 0.71437 0.28563 0.14456 1.00000
  Sm2 Sm 0.28563 0.71437 0.85544 1.00000
  Sm3 Sm 0.00000 0.00000 0.00000 1.00000
  Sm4 Sm 0.42984 0.57016 0.28867 1.00000
  Sm5 Sm 0.57016 0.42984 0.71133 1.00000
  Ho1 Ho 0.14439 0.85561 0.43028 1.00000
  Ho2 Ho 0.85561 0.14439 0.56972 1.00000
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