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ScPbSeO5

Alexandria ALEX

Alex-ID: agm005064643 · 空间群: C2/c (#15)

基础信息

化学式
ScPbSeO5
Alex-ID
agm005064643
元素数
4
位点数
16
空间群
C2/c (#15)
晶系
monoclinic
体积
244.10
ų
晶胞参数 a
6.0038
Å
晶胞参数 b
6.0038
Å
晶胞参数 c
7.9353
Å
α 角
107.52
°
β 角
107.52
°
γ 角
102.91
°

组成

元素组成(原子分数)
组成信息
化学式
ScPbSeO5
Sc
2.00 · 12.5%
Pb
2.00 · 12.5%
Se
2.00 · 12.5%
O
10.00 · 62.5%

能量与稳定性

凸包上方能量
0.1973
eV/atom
形成能
-2.0289
eV/atom
校正后总能量
-109.1052
eV
原始总能量
-102.0822
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0604
eV
费米能级态密度
4.2957
总磁矩
1.6485
μB

其他信息

原型 ID

ABCD5_28_spg15

分解产物

PbSeO4 PbSeO3 Sc2O3

计算时间

2022-07-13 04:10:52.597150

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: agm005064643).

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 agm005064643
data_agm005064643
_cell_length_a     6.00381
_cell_length_b     6.00381
_cell_length_c     7.93525
_cell_angle_alpha  107.52128
_cell_angle_beta   107.52128
_cell_angle_gamma  102.91363
_cell_volume       244.09639
_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
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.29931 0.70069 0.25000 1.00000
  Pb2 Pb 0.70069 0.29931 0.75000 1.00000
  Se1 Se 0.69933 0.30067 0.25000 1.00000
  Se2 Se 0.30067 0.69933 0.75000 1.00000
  O1 O 0.05464 0.94536 0.25000 1.00000
  O2 O 0.94536 0.05464 0.75000 1.00000
  O3 O 0.88577 0.32341 0.09239 1.00000
  O4 O 0.11423 0.67659 0.90761 1.00000
  O5 O 0.67659 0.11423 0.40761 1.00000
  O6 O 0.32341 0.88577 0.59239 1.00000
  O7 O 0.77316 0.60146 0.40223 1.00000
  O8 O 0.22684 0.39854 0.59777 1.00000
  O9 O 0.39854 0.22684 0.09777 1.00000
  O10 O 0.60146 0.77316 0.90223 1.00000
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