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LiBPbO4

Alexandria ALEX

Alex-ID: agm005062012 · 空间群: Imma (#74)

基础信息

化学式
LiBPbO4
Alex-ID
agm005062012
元素数
4
位点数
14
空间群
Imma (#74)
晶系
orthorhombic
体积
140.75
ų
晶胞参数 a
5.5671
Å
晶胞参数 b
5.7804
Å
晶胞参数 c
5.7804
Å
α 角
68.65
°
β 角
61.21
°
γ 角
61.21
°

组成

元素组成(原子分数)
组成信息
化学式
LiBPbO4
Li
2.00 · 14.3%
B
2.00 · 14.3%
Pb
2.00 · 14.3%
O
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.3163
eV/atom
形成能
-1.8065
eV/atom
校正后总能量
-89.5561
eV
原始总能量
-83.9378
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2333
eV
费米能级态密度
1.3203
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD4_9_spg74

分解产物

PbO2 LiBO2

计算时间

2022-07-31 23:04:03.778438

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: agm005062012).

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 agm005062012
data_agm005062012
_cell_length_a     5.56706
_cell_length_b     5.78043
_cell_length_c     5.78043
_cell_angle_alpha  68.64956
_cell_angle_beta   61.21371
_cell_angle_gamma  61.21371
_cell_volume       140.74885
_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
  Li1 Li 0.50000 0.00000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.50000 1.00000
  B1 B 0.63285 0.61715 0.11715 1.00000
  B2 B 0.36715 0.38285 0.88285 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.00000 0.50000 0.50000 1.00000
  O1 O 0.71814 0.72825 0.83547 1.00000
  O2 O 0.28186 0.66453 0.77175 1.00000
  O3 O 0.71814 0.33547 0.22825 1.00000
  O4 O 0.28186 0.27175 0.16453 1.00000
  O5 O 0.26724 0.75684 0.25684 1.00000
  O6 O 0.71907 0.75684 0.25684 1.00000
  O7 O 0.28093 0.24316 0.74316 1.00000
  O8 O 0.73276 0.24316 0.74316 1.00000
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