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Os5C3

Alexandria ALEX

Alex-ID: agm005495873 · 空间群: Cmmm (#65)

基础信息

化学式
Os5C3
Alex-ID
agm005495873
元素数
2
位点数
8
空间群
Cmmm (#65)
晶系
orthorhombic
体积
95.58
ų
晶胞参数 a
5.4080
Å
晶胞参数 b
5.4080
Å
晶胞参数 c
3.4935
Å
α 角
90.00
°
β 角
90.00
°
γ 角
110.71
°

组成

元素组成(原子分数)
组成信息
化学式
Os5C3
Os
5.00 · 62.5%
C
3.00 · 37.5%

能量与稳定性

凸包上方能量
1.5050
eV/atom
形成能
1.5050
eV/atom
校正后总能量
-71.7804
eV
原始总能量
-71.7804
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0065
eV
费米能级态密度
5.8638
总磁矩
-0.0002
μB

其他信息

原型 ID

A3B5_1_spg65

分解产物

C Os

计算时间

2023-03-18 10:13:15.471483

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: agm005495873).

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 agm005495873
data_agm005495873
_cell_length_a     5.40804
_cell_length_b     5.40804
_cell_length_c     3.49355
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.70552
_cell_volume       95.57601
_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 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.00000 0.50000 0.00000 1.00000
  Os3 Os 0.50000 0.00000 0.00000 1.00000
  Os4 Os 0.29649 0.29649 0.50000 1.00000
  Os5 Os 0.70351 0.70351 0.50000 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.69485 0.30515 0.50000 1.00000
  C3 C 0.30515 0.69485 0.50000 1.00000
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