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CdOs3

Alexandria ALEX

Alex-ID: agm005497918 · 空间群: Pmmn (#59)

基础信息

化学式
CdOs3
Alex-ID
agm005497918
元素数
2
位点数
8
空间群
Pmmn (#59)
晶系
orthorhombic
体积
125.50
ų
晶胞参数 a
4.4867
Å
晶胞参数 b
5.0143
Å
晶胞参数 c
5.5783
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CdOs3
Cd
2.00 · 25.0%
Os
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.6665
eV/atom
形成能
0.6665
eV/atom
校正后总能量
-63.8938
eV
原始总能量
-63.8937
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0646
eV
费米能级态密度
8.2539
总磁矩
0.0012
μB

其他信息

原型 ID

AB3_4_spg59

分解产物

Os Cd

计算时间

2023-03-18 17:17:33.792913

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: agm005497918).

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 agm005497918
data_agm005497918
_cell_length_a     4.48670
_cell_length_b     5.01427
_cell_length_c     5.57830
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       125.49779
_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
  Cd1 Cd 0.00000 0.36572 0.00000 1.00000
  Cd2 Cd 0.50000 0.63428 0.50000 1.00000
  Os1 Os 0.50000 0.67695 0.00000 1.00000
  Os2 Os 0.00000 0.86648 0.26462 1.00000
  Os3 Os 0.50000 0.13352 0.23538 1.00000
  Os4 Os 0.00000 0.32305 0.50000 1.00000
  Os5 Os 0.00000 0.86648 0.73538 1.00000
  Os6 Os 0.50000 0.13352 0.76462 1.00000
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