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PmPaO7

Alexandria ALEX

Alex-ID: agm085774601 · 空间群: P1 (#1)

基础信息

化学式
PmPaO7
Alex-ID
agm085774601
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
130.02
ų
晶胞参数 a
3.8500
Å
晶胞参数 b
5.3183
Å
晶胞参数 c
6.7130
Å
α 角
95.69
°
β 角
89.98
°
γ 角
108.00
°

组成

元素组成(原子分数)
组成信息
化学式
PmPaO7
Pm
1.00 · 11.1%
Pa
1.00 · 11.1%
O
7.00 · 77.8%

能量与稳定性

凸包上方能量
0.1932
eV/atom
形成能
-2.6812
eV/atom
校正后总能量
-73.0879
eV
原始总能量
-68.1719
eV

电子结构

间接带隙
0.0471
eV
直接带隙
0.1984
eV
费米能级态密度
2.3367
总磁矩
2.0138
μB

其他信息

原型 ID

ABC7_105_spg5

分解产物

PmPaO4 PaO6 PmO8

计算时间

2025-02-23 10:34:56

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: agm085774601).

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 agm085774601
data_agm085774601
_cell_length_a     3.85003
_cell_length_b     5.31833
_cell_length_c     6.71296
_cell_angle_alpha  95.68703
_cell_angle_beta   89.97898
_cell_angle_gamma  107.99688
_cell_volume       130.01774
_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 0.50459 0.97112 0.39926 1.00000
  Pa1 Pa 0.09202 0.15477 0.91085 1.00000
  O1 O 0.32017 0.64141 0.09747 1.00000
  O2 O 0.66013 0.30809 0.85265 1.00000
  O3 O 0.04299 0.09095 0.21064 1.00000
  O4 O 0.42303 0.82034 0.95542 1.00000
  O5 O 0.01602 0.99164 0.61231 1.00000
  O6 O 0.34800 0.54085 0.53771 1.00000
  O7 O 0.59305 0.48084 0.42368 1.00000
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