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YPbSeO5

Alexandria ALEX

Alex-ID: agm005064151 · 空间群: C2/c (#15)

基础信息

化学式
YPbSeO5
Alex-ID
agm005064151
元素数
4
位点数
16
空间群
C2/c (#15)
晶系
monoclinic
体积
271.22
ų
晶胞参数 a
6.2606
Å
晶胞参数 b
6.2606
Å
晶胞参数 c
8.2406
Å
α 角
107.68
°
β 角
107.68
°
γ 角
104.64
°

组成

元素组成(原子分数)
组成信息
化学式
YPbSeO5
Y
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
0.1768
eV/atom
形成能
-2.0503
eV/atom
校正后总能量
-109.7103
eV
原始总能量
-102.6874
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0160
eV
费米能级态密度
4.4622
总磁矩
1.7662
μB

其他信息

原型 ID

ABCD5_28_spg15

分解产物

PbSeO4 PbSeO3 Y2O3

计算时间

2022-07-13 04:28:25.344669

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: agm005064151).

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 agm005064151
data_agm005064151
_cell_length_a     6.26059
_cell_length_b     6.26059
_cell_length_c     8.24059
_cell_angle_alpha  107.67564
_cell_angle_beta   107.67564
_cell_angle_gamma  104.64088
_cell_volume       271.22073
_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
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.29594 0.70406 0.25000 1.00000
  Pb2 Pb 0.70406 0.29594 0.75000 1.00000
  Se1 Se 0.69842 0.30158 0.25000 1.00000
  Se2 Se 0.30158 0.69842 0.75000 1.00000
  O1 O 0.07297 0.92703 0.25000 1.00000
  O2 O 0.92703 0.07297 0.75000 1.00000
  O3 O 0.88500 0.33286 0.10323 1.00000
  O4 O 0.11500 0.66714 0.89677 1.00000
  O5 O 0.66714 0.11500 0.39677 1.00000
  O6 O 0.33286 0.88500 0.60323 1.00000
  O7 O 0.77274 0.59023 0.40280 1.00000
  O8 O 0.22726 0.40977 0.59720 1.00000
  O9 O 0.40977 0.22726 0.09720 1.00000
  O10 O 0.59023 0.77274 0.90280 1.00000
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