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Pa3S3O4

Alexandria ALEX

Alex-ID: agm003374944 · 空间群: I-43d (#220)

基础信息

化学式
Pa3S3O4
Alex-ID
agm003374944
元素数
3
位点数
20
空间群
I-43d (#220)
晶系
cubic
体积
338.07
ų
晶胞参数 a
7.6011
Å
晶胞参数 b
7.6011
Å
晶胞参数 c
7.6011
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成(原子分数)
组成信息
化学式
Pa3S3O4
Pa
6.00 · 30.0%
S
6.00 · 30.0%
O
8.00 · 40.0%

能量与稳定性

凸包上方能量
0.2134
eV/atom
形成能
-3.0098
eV/atom
校正后总能量
-181.6175
eV
原始总能量
-172.0184
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
18.9016
总磁矩
2.4518
μB

其他信息

原型 ID

A3B3C4_1_spg220

分解产物

PaSO Pa3O7 Pa2S3O2

计算时间

2022-02-08 22:21:57.794979

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: agm003374944).

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 agm003374944
data_agm003374944
_cell_length_a     7.60111
_cell_length_b     7.60111
_cell_length_c     7.60111
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       338.07212
_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 0.12500 0.75000 0.37500 1.00000
  Pa2 Pa 0.37500 0.25000 0.12500 1.00000
  Pa3 Pa 0.62500 0.87500 0.25000 1.00000
  Pa4 Pa 0.87500 0.62500 0.75000 1.00000
  Pa5 Pa 0.25000 0.37500 0.62500 1.00000
  Pa6 Pa 0.75000 0.12500 0.87500 1.00000
  S1 S 0.62500 0.75000 0.87500 1.00000
  S2 S 0.87500 0.25000 0.62500 1.00000
  S3 S 0.12500 0.37500 0.25000 1.00000
  S4 S 0.37500 0.12500 0.75000 1.00000
  S5 S 0.25000 0.87500 0.12500 1.00000
  S6 S 0.75000 0.62500 0.37500 1.00000
  O1 O 0.00000 1.00000 0.37095 1.00000
  O2 O 0.50000 0.37095 0.50000 1.00000
  O3 O 0.62905 0.12905 0.12905 1.00000
  O4 O 0.00000 1.00000 0.87095 1.00000
  O5 O 0.87095 0.50000 0.00000 1.00000
  O6 O 0.50000 0.87095 0.50000 1.00000
  O7 O 0.37095 0.50000 0.00000 1.00000
  O8 O 0.12905 0.62905 0.62905 1.00000
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