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Pa2GaO8

Alexandria ALEX

Alex-ID: agm005879092 · 空间群: C2/m (#12)

基础信息

化学式
Pa2GaO8
Alex-ID
agm005879092
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
187.91
ų
晶胞参数 a
3.9420
Å
晶胞参数 b
8.3633
Å
晶胞参数 c
8.3628
Å
α 角
133.25
°
β 角
81.94
°
γ 角
81.96
°

组成

元素组成(原子分数)
组成信息
化学式
Pa2GaO8
Pa
2.00 · 18.2%
Ga
1.00 · 9.1%
O
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.3429
eV/atom
形成能
-2.8022
eV/atom
校正后总能量
-92.5163
eV
原始总能量
-86.8979
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0150
eV
费米能级态密度
3.4290
总磁矩
0.8656
μB

其他信息

原型 ID

AB2C8_2067_spg12

分解产物

Pa2O5 PaGaO4 PaO6

计算时间

2023-10-20 10:12:47

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: agm005879092).

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 agm005879092
data_agm005879092
_cell_length_a     3.94196
_cell_length_b     8.36334
_cell_length_c     8.36278
_cell_angle_alpha  133.24602
_cell_angle_beta   81.94290
_cell_angle_gamma  81.95868
_cell_volume       187.90667
_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 0.99990 0.36793 0.63216 1.00000
  Pa2 Pa 0.00010 0.63207 0.36784 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  O1 O 0.75973 0.89585 0.71846 1.00000
  O2 O 0.75962 0.71853 0.89590 1.00000
  O3 O 0.31735 0.56128 0.56128 1.00000
  O4 O 0.50014 0.68952 0.31034 1.00000
  O5 O 0.49986 0.31048 0.68966 1.00000
  O6 O 0.68265 0.43872 0.43872 1.00000
  O7 O 0.24038 0.28147 0.10410 1.00000
  O8 O 0.24027 0.10415 0.28154 1.00000
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