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Pm2MoOsO8

Alexandria ALEX

Alex-ID: agm004904331 · 空间群: C2/m (#12)

基础信息

化学式
Pm2MoOsO8
Alex-ID
agm004904331
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
160.63
ų
晶胞参数 a
4.8480
Å
晶胞参数 b
4.8491
Å
晶胞参数 c
6.8391
Å
α 角
89.96
°
β 角
89.95
°
γ 角
92.41
°

组成

元素组成(原子分数)
组成信息
化学式
Pm2MoOsO8
Pm
2.00 · 16.7%
Mo
1.00 · 8.3%
Os
1.00 · 8.3%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1416
eV/atom
形成能
-2.5600
eV/atom
校正后总能量
-101.9481
eV
原始总能量
-92.7988
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0037
eV
费米能级态密度
5.3225
总磁矩
2.0044
μB

其他信息

原型 ID

ABC2D8_356_spg65

分解产物

PmOsO4 Pm5(OsO6)2 Pm2(MoO4)3 Os

计算时间

2023-01-05 20:15:26.953304

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: agm004904331).

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 agm004904331
data_agm004904331
_cell_length_a     4.84802
_cell_length_b     4.84905
_cell_length_c     6.83913
_cell_angle_alpha  89.95975
_cell_angle_beta   89.94695
_cell_angle_gamma  92.41338
_cell_volume       160.63353
_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 0.43853 0.43873 0.75195 1.00000
  Pm2 Pm 0.56147 0.56127 0.24805 1.00000
  Mo1 Mo 0.00000 0.00000 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  O1 O 0.13300 0.78825 0.24883 1.00000
  O2 O 0.72653 0.72602 0.95542 1.00000
  O3 O 0.78775 0.13238 0.24890 1.00000
  O4 O 0.86700 0.21175 0.75117 1.00000
  O5 O 0.27347 0.27398 0.04458 1.00000
  O6 O 0.21225 0.86762 0.75110 1.00000
  O7 O 0.72030 0.71965 0.54057 1.00000
  O8 O 0.27970 0.28035 0.45943 1.00000
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