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LuPbO3

Alexandria ALEX

Alex-ID: agm002297828 · 空间群: R-3 (#148)

基础信息

化学式
LuPbO3
Alex-ID
agm002297828
元素数
3
位点数
10
空间群
R-3 (#148)
晶系
trigonal
体积
151.44
ų
晶胞参数 a
5.8525
Å
晶胞参数 b
5.8526
Å
晶胞参数 c
6.1223
Å
α 角
61.45
°
β 角
61.44
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
LuPbO3
Pb
2.00 · 20.0%
Lu
2.00 · 20.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.1324
eV/atom
形成能
-2.6340
eV/atom
校正后总能量
-72.5478
eV
原始总能量
-68.3340
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0371
eV
费米能级态密度
8.5483
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_20_spg148

分解产物

Pb3O4 PbO2 Lu2O3

计算时间

2018-10-14 21:39:34

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: agm002297828).

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 agm002297828
data_agm002297828
_cell_length_a     5.85252
_cell_length_b     5.85263
_cell_length_c     6.12233
_cell_angle_alpha  61.44682
_cell_angle_beta   61.44167
_cell_angle_gamma  60.00086
_cell_volume       151.44062
_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
  Pb1 Pb 0.13643 0.13636 0.59079 1.00000
  Pb2 Pb 0.86357 0.86364 0.40921 1.00000
  Lu1 Lu 0.35269 0.35274 0.94181 1.00000
  Lu2 Lu 0.64731 0.64726 0.05819 1.00000
  O1 O 0.04868 0.46571 0.76156 1.00000
  O2 O 0.72401 0.04864 0.76162 1.00000
  O3 O 0.46574 0.72396 0.76167 1.00000
  O4 O 0.95132 0.53429 0.23844 1.00000
  O5 O 0.53426 0.27604 0.23833 1.00000
  O6 O 0.27599 0.95136 0.23838 1.00000
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