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Os2Pb

Alexandria ALEX

Alex-ID: agm005463146 · 空间群: Cmcm (#63)

基础信息

化学式
Os2Pb
Alex-ID
agm005463146
元素数
2
位点数
6
空间群
Cmcm (#63)
晶系
orthorhombic
体积
125.66
ų
晶胞参数 a
10.1297
Å
晶胞参数 b
10.1297
Å
晶胞参数 c
2.9391
Å
α 角
90.00
°
β 角
90.00
°
γ 角
155.38
°

组成

元素组成(原子分数)
组成信息
化学式
Os2Pb
Os
4.00 · 66.7%
Pb
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.6419
eV/atom
形成能
0.6419
eV/atom
校正后总能量
-48.4844
eV
原始总能量
-48.4844
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0203
eV
费米能级态密度
6.4931
总磁矩
0.0009
μB

其他信息

原型 ID

AB2_2299_spg63

分解产物

Pb Os

计算时间

2023-03-22 21:44:13.820554

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: agm005463146).

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 agm005463146
data_agm005463146
_cell_length_a     10.12971
_cell_length_b     10.12971
_cell_length_c     2.93912
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  155.37667
_cell_volume       125.65597
_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 0.34446 0.65554 0.75000 1.00000
  Os2 Os 0.65554 0.34446 0.25000 1.00000
  Os3 Os 0.76543 0.23457 0.75000 1.00000
  Os4 Os 0.23457 0.76543 0.25000 1.00000
  Pb1 Pb 0.08758 0.91242 0.75000 1.00000
  Pb2 Pb 0.91242 0.08758 0.25000 1.00000
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