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ReGeOs

Alexandria ALEX

Alex-ID: agm002068720 · 空间群: P1 (#1)

基础信息

化学式
ReGeOs
Alex-ID
agm002068720
元素数
3
位点数
6
空间群
P1 (#1)
晶系
triclinic
体积
88.80
ų
晶胞参数 a
4.2537
Å
晶胞参数 b
4.7868
Å
晶胞参数 c
5.2922
Å
α 角
101.03
°
β 角
113.28
°
γ 角
106.86
°

组成

元素组成(原子分数)
组成信息
化学式
ReGeOs
Re
2.00 · 33.3%
Ge
2.00 · 33.3%
Os
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.2805
eV/atom
形成能
0.1989
eV/atom
校正后总能量
-55.3968
eV
原始总能量
-55.3968
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1034
eV
费米能级态密度
3.1121
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_4727_spg1

分解产物

Re5Os3 Re5Os2 Ge2Os

计算时间

2021-11-08 22:21:28.779760

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: agm002068720).

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 agm002068720
data_agm002068720
_cell_length_a     4.25366
_cell_length_b     4.78680
_cell_length_c     5.29217
_cell_angle_alpha  101.02860
_cell_angle_beta   113.27870
_cell_angle_gamma  106.86456
_cell_volume       88.80483
_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
  Re1 Re 0.73011 0.75760 0.26853 1.00000
  Re2 Re 0.03988 0.33871 0.11672 1.00000
  Ge1 Ge 0.64459 0.25945 0.39611 1.00000
  Ge2 Ge 0.43583 0.83189 0.62094 1.00000
  Os1 Os 0.34460 0.32716 0.73238 1.00000
  Os2 Os 0.04359 0.78223 0.89046 1.00000
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