导航

HEAS Data Platform · 材料科学计算数据库

PaSnClO4

Alexandria ALEX

Alex-ID: agm005047367 · 空间群: C2/m (#12)

基础信息

化学式
PaSnClO4
Alex-ID
agm005047367
元素数
4
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
258.42
ų
晶胞参数 a
6.4159
Å
晶胞参数 b
6.4159
Å
晶胞参数 c
7.2076
Å
α 角
74.16
°
β 角
74.16
°
γ 角
67.20
°

组成

元素组成(原子分数)
组成信息
化学式
PaSnClO4
Pa
2.00 · 14.3%
Sn
2.00 · 14.3%
Cl
2.00 · 14.3%
O
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.1280
eV/atom
形成能
-2.8200
eV/atom
校正后总能量
-108.6561
eV
原始总能量
-103.0378
eV

电子结构

间接带隙
2.6405
eV
直接带隙
2.6408
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD4_611_spg12

分解产物

Pa2O5 SnCl4 SnO2

计算时间

2022-08-01 01:39:29.210161

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: agm005047367).

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 agm005047367
data_agm005047367
_cell_length_a     6.41594
_cell_length_b     6.41594
_cell_length_c     7.20758
_cell_angle_alpha  74.16399
_cell_angle_beta   74.16399
_cell_angle_gamma  67.19993
_cell_volume       258.41659
_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 0.23943 0.23943 0.86887 1.00000
  Pa2 Pa 0.76057 0.76057 0.13113 1.00000
  Sn1 Sn 0.63776 0.63776 0.72338 1.00000
  Sn2 Sn 0.36224 0.36224 0.27662 1.00000
  Cl1 Cl 0.00644 0.00644 0.21814 1.00000
  Cl2 Cl 0.99356 0.99356 0.78186 1.00000
  O1 O 0.29018 0.29018 0.56210 1.00000
  O2 O 0.70982 0.70982 0.43790 1.00000
  O3 O 0.08906 0.48640 0.14868 1.00000
  O4 O 0.55521 0.55521 0.18805 1.00000
  O5 O 0.51360 0.91094 0.85132 1.00000
  O6 O 0.48640 0.08906 0.14868 1.00000
  O7 O 0.44479 0.44479 0.81195 1.00000
  O8 O 0.91094 0.51360 0.85132 1.00000
获取直接链接