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Sm8CuOs2

Alexandria ALEX

Alex-ID: agm006017752 · 空间群: Cm (#8)

基础信息

化学式
Sm8CuOs2
Alex-ID
agm006017752
元素数
3
位点数
11
空间群
Cm (#8)
晶系
monoclinic
体积
316.80
ų
晶胞参数 a
6.1159
Å
晶胞参数 b
7.6679
Å
晶胞参数 c
7.6679
Å
α 角
111.95
°
β 角
100.08
°
γ 角
100.08
°

组成

元素组成(原子分数)
组成信息
化学式
Sm8CuOs2
Os
2.00 · 18.2%
Cu
1.00 · 9.1%
Sm
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.1216
eV/atom
形成能
-0.0208
eV/atom
校正后总能量
-64.6363
eV
原始总能量
-64.6363
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
12.1159
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C8_1400_spg5

分解产物

Sm3Os SmCu Sm

计算时间

2023-10-13 04:15:11.770610

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: agm006017752).

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 agm006017752
data_agm006017752
_cell_length_a     6.11592
_cell_length_b     7.66790
_cell_length_c     7.66790
_cell_angle_alpha  111.94906
_cell_angle_beta   100.07833
_cell_angle_gamma  100.07834
_cell_volume       316.80144
_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
  Os1 Os 0.48195 0.69370 0.31592 1.00000
  Os2 Os 0.48195 0.31592 0.69370 1.00000
  Cu1 Cu 0.15519 0.00199 0.00199 1.00000
  Sm1 Sm 0.58869 0.34642 0.08027 1.00000
  Sm2 Sm 0.58869 0.08027 0.34642 1.00000
  Sm3 Sm 0.18537 0.36895 0.36895 1.00000
  Sm4 Sm 0.98806 0.21801 0.77974 1.00000
  Sm5 Sm 0.98806 0.77974 0.21801 1.00000
  Sm6 Sm 0.78620 0.63755 0.63755 1.00000
  Sm7 Sm 0.37775 0.92894 0.66245 1.00000
  Sm8 Sm 0.37775 0.66245 0.92894 1.00000
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