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Pa2Si2Os2C

Alexandria ALEX

Alex-ID: agm004544809 · 空间群: C2/m (#12)

基础信息

化学式
Pa2Si2Os2C
Alex-ID
agm004544809
元素数
4
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
118.70
ų
晶胞参数 a
4.0676
Å
晶胞参数 b
5.8787
Å
晶胞参数 c
5.7612
Å
α 角
73.14
°
β 角
69.33
°
γ 角
69.76
°

组成

元素组成(原子分数)
组成信息
化学式
Pa2Si2Os2C
Pa
2.00 · 28.6%
Si
2.00 · 28.6%
Os
2.00 · 28.6%
C
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.0640
eV/atom
形成能
-0.5741
eV/atom
校正后总能量
-65.5452
eV
原始总能量
-65.5452
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0131
eV
费米能级态密度
3.4152
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D2_158_spg12

分解产物

Pa4Si6Os7 Pa2Si5Os3 C PaC

计算时间

2022-06-22 01:18:36.149852

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: agm004544809).

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 agm004544809
data_agm004544809
_cell_length_a     4.06765
_cell_length_b     5.87871
_cell_length_c     5.76120
_cell_angle_alpha  73.14393
_cell_angle_beta   69.32778
_cell_angle_gamma  69.75932
_cell_volume       118.70444
_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
  Pa1 Pa 0.56440 0.17281 0.69838 1.00000
  Pa2 Pa 0.43560 0.82719 0.30162 1.00000
  Si1 Si 0.15191 0.38006 0.31613 1.00000
  Si2 Si 0.84809 0.61994 0.68387 1.00000
  Os1 Os 0.20667 0.68428 0.90238 1.00000
  Os2 Os 0.79333 0.31572 0.09762 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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