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Pm2MoOs3

Alexandria ALEX

Alex-ID: agm005686452 · 空间群: R-3m (#166)

基础信息

化学式
Pm2MoOs3
Alex-ID
agm005686452
元素数
3
位点数
6
空间群
R-3m (#166)
晶系
trigonal
体积
115.24
ų
晶胞参数 a
5.6467
Å
晶胞参数 b
5.6467
Å
晶胞参数 c
5.2956
Å
α 角
89.98
°
β 角
122.10
°
γ 角
120.13
°

组成

元素组成(原子分数)
组成信息
化学式
Pm2MoOs3
Pm
2.00 · 33.3%
Mo
1.00 · 16.7%
Os
3.00 · 50.0%

能量与稳定性

凸包上方能量
0.0205
eV/atom
形成能
-0.1037
eV/atom
校正后总能量
-54.6438
eV
原始总能量
-54.6438
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0095
eV
费米能级态密度
6.3502
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_8_spg166

分解产物

Pm5Os2 Mo PmOs2

计算时间

2023-08-22 19:43:59.784008

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: agm005686452).

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 agm005686452
data_agm005686452
_cell_length_a     5.64673
_cell_length_b     5.64673
_cell_length_c     5.29559
_cell_angle_alpha  89.97578
_cell_angle_beta   122.10498
_cell_angle_gamma  120.13065
_cell_volume       115.23926
_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
  Pm1 Pm 0.75143 0.37577 0.12720 1.00000
  Pm2 Pm 0.24857 0.62423 0.87280 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
  Os2 Os 0.00000 0.00000 0.50000 1.00000
  Os3 Os 0.50000 0.00000 0.50000 1.00000
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