Pa(SO3)3

Alexandria ALEX

Alex-ID: agm005996594 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

Pa(SO3)3

Alex-ID

agm005996594

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

484.19

Å³

晶胞参数 a

8.5838

晶胞参数 b

8.4219

晶胞参数 c

8.9740

α 角

68.79

β 角

61.43

γ 角

59.36

组成

元素组成（原子分数）

组成信息

化学式

Pa(SO3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

能量与稳定性

凸包上方能量

0.0785

eV/atom

形成能

-2.3083

eV/atom

校正后总能量

-193.0265

原始总能量

-176.4046

电子结构

间接带隙

0.4046

直接带隙

0.4051

费米能级态密度

2.6787

总磁矩

2.0370

μB

其他信息

原型 ID

AB3C9_411_spg9

分解产物

Pa2SO7 Pa(SO4)3 SO2

计算时间

2023-08-10 10:56:09.727856

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: agm005996594).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005996594
data_agm005996594
_cell_length_a     8.58383
_cell_length_b     8.42192
_cell_length_c     8.97397
_cell_angle_alpha  68.79039
_cell_angle_beta   61.42806
_cell_angle_gamma  59.36200
_cell_volume       484.18975
_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 0.00183 0.50508 0.99600 1.00000
  Pa2 Pa 0.49709 0.00508 0.49600 1.00000
  S1 S 0.87295 0.54247 0.62463 1.00000
  S2 S 0.95995 0.04247 0.12463 1.00000
  S3 S 0.02521 0.97356 0.79129 1.00000
  S4 S 0.20994 0.47356 0.29129 1.00000
  S5 S 0.52835 0.22225 0.76932 1.00000
  S6 S 0.48008 0.72225 0.26932 1.00000
  O1 O 0.28495 0.27674 0.38976 1.00000
  O2 O 0.04855 0.77674 0.88976 1.00000
  O3 O 0.30898 0.34394 0.86106 1.00000
  O4 O 0.48602 0.84394 0.36106 1.00000
  O5 O 0.22845 0.97062 0.72237 1.00000
  O6 O 0.07855 0.47062 0.22237 1.00000
  O7 O 0.69303 0.65295 0.13719 1.00000
  O8 O 0.51684 0.15295 0.63719 1.00000
  O9 O 0.77138 0.03597 0.26157 1.00000
  O10 O 0.93108 0.53597 0.76157 1.00000
  O11 O 0.70312 0.72624 0.61403 1.00000
  O12 O 0.95661 0.22624 0.11403 1.00000
  O13 O 0.44921 0.56340 0.39049 1.00000
  O14 O 0.59690 0.06340 0.89049 1.00000
  O15 O 0.63164 0.34089 0.67946 1.00000
  O16 O 0.34800 0.84089 0.17946 1.00000
  O17 O 0.90080 0.10339 0.94067 1.00000
  O18 O 0.05515 0.60339 0.44067 1.00000

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