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Sm5Ho3Rh

Alexandria ALEX

Alex-ID: agm072201307 · 空间群: P1 (#1)

基础信息

化学式
Sm5Ho3Rh
Alex-ID
agm072201307
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
271.33
ų
晶胞参数 a
6.4874
Å
晶胞参数 b
6.4879
Å
晶胞参数 c
6.5376
Å
α 角
95.51
°
β 角
94.95
°
γ 角
95.56
°

组成

元素组成(原子分数)
组成信息
化学式
Sm5Ho3Rh
Sm
5.00 · 55.6%
Ho
3.00 · 33.3%
Rh
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.0661
eV/atom
形成能
-0.1743
eV/atom
校正后总能量
-46.2734
eV
原始总能量
-46.2734
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
9.8708
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_1183_spg44

分解产物

Ho3Rh Sm

计算时间

2024-09-24 20:15:46.456843

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: agm072201307).

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 agm072201307
data_agm072201307
_cell_length_a     6.48740
_cell_length_b     6.48795
_cell_length_c     6.53756
_cell_angle_alpha  95.50539
_cell_angle_beta   94.95193
_cell_angle_gamma  95.56071
_cell_volume       271.33448
_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 0.40595 0.91039 0.41144 1.00000
  Sm2 Sm 0.08553 0.64797 0.99054 1.00000
  Sm3 Sm 0.82774 0.22403 0.67987 1.00000
  Sm4 Sm 0.01240 0.15176 0.18416 1.00000
  Sm5 Sm 0.89532 0.71343 0.48596 1.00000
  Ho1 Ho 0.58661 0.83751 0.91387 1.00000
  Ho2 Ho 0.33281 0.41335 0.60365 1.00000
  Ho3 Ho 0.51632 0.34255 0.10210 1.00000
  Rh1 Rh 0.22036 0.04033 0.80157 1.00000
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