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Pa2CrSnO8

Alexandria ALEX

Alex-ID: agm004900527 · 空间群: C2/m (#12)

基础信息

化学式
Pa2CrSnO8
Alex-ID
agm004900527
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
169.57
ų
晶胞参数 a
4.8839
Å
晶胞参数 b
4.8825
Å
晶胞参数 c
7.1204
Å
α 角
91.96
°
β 角
88.02
°
γ 角
91.02
°

组成

元素组成(原子分数)
组成信息
化学式
Pa2CrSnO8
Pa
2.00 · 16.7%
Cr
1.00 · 8.3%
Sn
1.00 · 8.3%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0465
eV/atom
形成能
-3.2031
eV/atom
校正后总能量
-110.7262
eV
原始总能量
-103.0949
eV

电子结构

间接带隙
1.3555
eV
直接带隙
1.4201
eV
费米能级态密度
-0.0004
总磁矩
4.0000
μB

其他信息

原型 ID

ABC2D8_355_spg12

分解产物

Sn3O4 Pa2O5 PaCrO4 SnO2

计算时间

2023-01-06 07:07:15.313371

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: agm004900527).

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 agm004900527
data_agm004900527
_cell_length_a     4.88394
_cell_length_b     4.88246
_cell_length_c     7.12041
_cell_angle_alpha  91.96325
_cell_angle_beta   88.02412
_cell_angle_gamma  91.01972
_cell_volume       169.56666
_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 0.48911 0.51098 0.75249 1.00000
  Pa2 Pa 0.51089 0.48902 0.24751 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  O1 O 0.21001 0.79067 0.28442 1.00000
  O2 O 0.69397 0.69365 0.00003 1.00000
  O3 O 0.82121 0.17859 0.26019 1.00000
  O4 O 0.78999 0.20933 0.71558 1.00000
  O5 O 0.30603 0.30635 0.99997 1.00000
  O6 O 0.17879 0.82141 0.73981 1.00000
  O7 O 0.69478 0.69426 0.49995 1.00000
  O8 O 0.30522 0.30574 0.50005 1.00000
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