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Pa4Se3O7

Alexandria ALEX

Alex-ID: agm005694335 · 空间群: C2/m (#12)

基础信息

化学式
Pa4Se3O7
Alex-ID
agm005694335
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
243.57
ų
晶胞参数 a
3.9091
Å
晶胞参数 b
8.7903
Å
晶胞参数 c
7.6925
Å
α 角
75.12
°
β 角
75.28
°
γ 角
77.15
°

组成

元素组成(原子分数)
组成信息
化学式
Pa4Se3O7
Pa
4.00 · 28.6%
Se
3.00 · 21.4%
O
7.00 · 50.0%

能量与稳定性

凸包上方能量
0.1563
eV/atom
形成能
-3.0933
eV/atom
校正后总能量
-126.4807
eV
原始总能量
-121.5647
eV

电子结构

间接带隙
0.6423
eV
直接带隙
0.6486
eV
费米能级态密度
-0.1695
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C7_60_spg12

分解产物

PaSeO PaSe3 Pa2SeO4

计算时间

2023-06-29 18:01:00.825701

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: agm005694335).

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 agm005694335
data_agm005694335
_cell_length_a     3.90913
_cell_length_b     8.79035
_cell_length_c     7.69255
_cell_angle_alpha  75.11979
_cell_angle_beta   75.28061
_cell_angle_gamma  77.15270
_cell_volume       243.57248
_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 0.62910 0.55568 0.18612 1.00000
  Pa2 Pa 0.37090 0.44432 0.81388 1.00000
  Pa3 Pa 0.87069 0.96215 0.29646 1.00000
  Pa4 Pa 0.12931 0.03785 0.70354 1.00000
  Se1 Se 0.29060 0.22335 0.19545 1.00000
  Se2 Se 0.70940 0.77665 0.80455 1.00000
  Se3 Se 0.00000 0.50000 0.50000 1.00000
  O1 O 0.30603 0.92043 0.46750 1.00000
  O2 O 0.49967 0.21994 0.78072 1.00000
  O3 O 0.82129 0.41991 0.93751 1.00000
  O4 O 0.69397 0.07957 0.53250 1.00000
  O5 O 0.17871 0.58009 0.06249 1.00000
  O6 O 0.00000 0.00000 0.00000 1.00000
  O7 O 0.50033 0.78006 0.21928 1.00000
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