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Pa2SO8

Alexandria ALEX

Alex-ID: agm005962833 · 空间群: P1 (#1)

基础信息

化学式
Pa2SO8
Alex-ID
agm005962833
元素数
3
位点数
11
空间群
P1 (#1)
晶系
triclinic
体积
185.41
ų
晶胞参数 a
7.2894
Å
晶胞参数 b
7.0810
Å
晶胞参数 c
10.2839
Å
α 角
139.09
°
β 角
138.63
°
γ 角
71.85
°

组成

元素组成(原子分数)
组成信息
化学式
Pa2SO8
Pa
2.00 · 18.2%
S
1.00 · 9.1%
O
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.0117
eV/atom
形成能
-3.2192
eV/atom
校正后总能量
-98.2022
eV
原始总能量
-91.9204
eV

电子结构

间接带隙
2.5255
eV
直接带隙
2.5377
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C8_2034_spg1

分解产物

Pa2SO7 Pa2O5 Pa(SO4)3

计算时间

2023-09-28 17:09:47

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: agm005962833).

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 agm005962833
data_agm005962833
_cell_length_a     7.28945
_cell_length_b     7.08100
_cell_length_c     10.28388
_cell_angle_alpha  139.09001
_cell_angle_beta   138.62575
_cell_angle_gamma  71.85253
_cell_volume       185.41181
_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 0.44506 0.07417 0.72101 1.00000
  Pa2 Pa 0.68066 0.94980 0.41944 1.00000
  S1 S 0.16429 0.13744 0.05025 1.00000
  O1 O 0.52581 0.12202 0.58087 1.00000
  O2 O 0.83268 0.70174 0.24786 1.00000
  O3 O 0.93575 0.04512 0.99362 1.00000
  O4 O 0.97144 0.88140 0.70583 1.00000
  O5 O 0.20023 0.41633 0.87368 1.00000
  O6 O 0.29350 0.50098 0.26231 1.00000
  O7 O 0.49463 0.04401 0.90709 1.00000
  O8 O 0.45593 0.12698 0.23804 1.00000
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