导航

HEAS Data Platform · 材料科学计算数据库

Sm2B2Os3

Alexandria ALEX

Alex-ID: agm008959244 · 空间群: C2/m (#12)

基础信息

化学式
Sm2B2Os3
Alex-ID
agm008959244
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
116.34
ų
晶胞参数 a
5.6237
Å
晶胞参数 b
5.6237
Å
晶胞参数 c
7.5154
Å
α 角
69.07
°
β 角
69.07
°
γ 角
31.82
°

组成

元素组成(原子分数)
组成信息
化学式
Sm2B2Os3
Sm
2.00 · 28.6%
B
2.00 · 28.6%
Os
3.00 · 42.9%

能量与稳定性

凸包上方能量
0.2572
eV/atom
形成能
-0.1138
eV/atom
校正后总能量
-57.2876
eV
原始总能量
-57.2876
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0257
eV
费米能级态密度
4.1199
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3_252_spg12

分解产物

Sm5Os2 Sm(BOs)2 SmOs2

计算时间

2024-03-10 02:26:43.823500

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: agm008959244).

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 agm008959244
data_agm008959244
_cell_length_a     5.62370
_cell_length_b     5.62370
_cell_length_c     7.51538
_cell_angle_alpha  69.07448
_cell_angle_beta   69.07448
_cell_angle_gamma  31.81678
_cell_volume       116.34491
_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 0.13454 0.13454 0.23766 1.00000
  Sm2 Sm 0.86546 0.86546 0.76234 1.00000
  B1 B 0.11450 0.11450 0.80391 1.00000
  B2 B 0.88550 0.88550 0.19609 1.00000
  Os1 Os 0.50000 0.50000 0.00000 1.00000
  Os2 Os 0.35343 0.35343 0.39977 1.00000
  Os3 Os 0.64657 0.64657 0.60023 1.00000
获取直接链接