导航

HEAS Data Platform · 材料科学计算数据库

SnPClO2

Alexandria ALEX

Alex-ID: agm005262445 · 空间群: Pnma (#62)

基础信息

化学式
SnPClO2
Alex-ID
agm005262445
元素数
4
位点数
20
空间群
Pnma (#62)
晶系
orthorhombic
体积
515.67
ų
晶胞参数 a
5.5323
Å
晶胞参数 b
8.8035
Å
晶胞参数 c
10.5880
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
SnPClO2
Sn
4.00 · 20.0%
P
4.00 · 20.0%
Cl
4.00 · 20.0%
O
8.00 · 40.0%

能量与稳定性

凸包上方能量
0.1921
eV/atom
形成能
-1.7154
eV/atom
校正后总能量
-116.6409
eV
原始总能量
-111.0225
eV

电子结构

间接带隙
2.6365
eV
直接带隙
2.7135
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_56_spg62

分解产物

Sn(PO3)2 Sn2P2O7 SnCl2 P

计算时间

2023-05-08 10:02:12.549627

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: agm005262445).

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 agm005262445
data_agm005262445
_cell_length_a     5.53228
_cell_length_b     8.80353
_cell_length_c     10.58800
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       515.67390
_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
  Sn1 Sn 0.25000 0.10686 0.85542 1.00000
  Sn2 Sn 0.25000 0.60686 0.64458 1.00000
  Sn3 Sn 0.75000 0.89314 0.14458 1.00000
  Sn4 Sn 0.75000 0.39314 0.35542 1.00000
  P1 P 0.75000 0.01432 0.63998 1.00000
  P2 P 0.75000 0.51432 0.86002 1.00000
  P3 P 0.25000 0.98568 0.36002 1.00000
  P4 P 0.25000 0.48568 0.13998 1.00000
  Cl1 Cl 0.25000 0.85086 0.96629 1.00000
  Cl2 Cl 0.25000 0.35086 0.53371 1.00000
  Cl3 Cl 0.75000 0.14914 0.03371 1.00000
  Cl4 Cl 0.75000 0.64914 0.46629 1.00000
  O1 O 0.98120 0.01676 0.71900 1.00000
  O2 O 0.51880 0.51676 0.78100 1.00000
  O3 O 0.48120 0.98324 0.28100 1.00000
  O4 O 0.01880 0.48324 0.21900 1.00000
  O5 O 0.01880 0.98324 0.28100 1.00000
  O6 O 0.48120 0.48324 0.21900 1.00000
  O7 O 0.51880 0.01676 0.71900 1.00000
  O8 O 0.98120 0.51676 0.78100 1.00000
获取直接链接