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Sm2Os2Br

Alexandria ALEX

Alex-ID: agm044710146 · 空间群: R-3m (#166)

基础信息

化学式
Sm2Os2Br
Alex-ID
agm044710146
元素数
3
位点数
5
空间群
R-3m (#166)
晶系
trigonal
体积
130.97
ų
晶胞参数 a
4.2594
Å
晶胞参数 b
4.2594
Å
晶胞参数 c
8.6945
Å
α 角
75.79
°
β 角
104.21
°
γ 角
120.03
°

组成

元素组成(原子分数)
组成信息
化学式
Sm2Os2Br
Sm
2.00 · 40.0%
Os
2.00 · 40.0%
Br
1.00 · 20.0%

能量与稳定性

凸包上方能量
0.0098
eV/atom
形成能
-0.6475
eV/atom
校正后总能量
-36.8170
eV
原始总能量
-36.8170
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
2.9057
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2_388_spg12

分解产物

Sm3OsBr3 Sm5Os2 SmOs2

计算时间

2025-04-15 23:34:26

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: agm044710146).

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 agm044710146
data_agm044710146
_cell_length_a     4.25936
_cell_length_b     4.25936
_cell_length_c     8.69449
_cell_angle_alpha  75.79379
_cell_angle_beta   104.20621
_cell_angle_gamma  120.03095
_cell_volume       130.96554
_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 0.57565 0.42435 0.72664 1.00000
  Sm2 Sm 0.42435 0.57565 0.27336 1.00000
  Os1 Os 0.82654 0.17346 0.47945 1.00000
  Os2 Os 0.17346 0.82654 0.52055 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
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