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SmOs3

Alexandria ALEX

Alex-ID: agm002243166 · 空间群: C2/m (#12)

基础信息

化学式
SmOs3
Alex-ID
agm002243166
元素数
2
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
219.42
ų
晶胞参数 a
5.3697
Å
晶胞参数 b
5.3710
Å
晶胞参数 c
9.1797
Å
α 角
74.23
°
β 角
74.22
°
γ 角
60.85
°

组成

元素组成(原子分数)
组成信息
化学式
SmOs3
Os
9.00 · 75.0%
Sm
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.1082
eV/atom
形成能
-0.0262
eV/atom
校正后总能量
-115.5529
eV
原始总能量
-115.5529
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
9.3536
总磁矩
0.0000
μB

其他信息

原型 ID

AB3_50_spg166

分解产物

SmOs2 Os

计算时间

2018-07-23 19:07:15

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: agm002243166).

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 agm002243166
data_agm002243166
_cell_length_a     5.36970
_cell_length_b     5.37103
_cell_length_c     9.17965
_cell_angle_alpha  74.22635
_cell_angle_beta   74.22447
_cell_angle_gamma  60.84548
_cell_volume       219.41676
_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 0.93423 0.39896 0.23639 1.00000
  Os2 Os 0.41497 0.41508 0.26209 1.00000
  Os3 Os 0.60096 0.06567 0.76381 1.00000
  Os4 Os 0.06577 0.60104 0.76361 1.00000
  Os5 Os 0.39904 0.93433 0.23619 1.00000
  Os6 Os 0.58503 0.58492 0.73791 1.00000
  Os7 Os 0.36359 0.36417 0.99291 1.00000
  Os8 Os 0.63641 0.63583 0.00709 1.00000
  Os9 Os 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.14637 0.14633 0.57881 1.00000
  Sm2 Sm 0.00000 0.00000 0.00000 1.00000
  Sm3 Sm 0.85363 0.85367 0.42119 1.00000
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