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La2PbBr2

Alexandria ALEX

Alex-ID: agm002330331 · 空间群: R-3m (#166)

基础信息

化学式
La2PbBr2
Alex-ID
agm002330331
元素数
3
位点数
5
空间群
R-3m (#166)
晶系
trigonal
体积
193.64
ų
晶胞参数 a
4.5967
Å
晶胞参数 b
4.5969
Å
晶胞参数 c
10.9136
Å
α 角
77.79
°
β 角
77.79
°
γ 角
59.99
°

组成

元素组成(原子分数)
组成信息
化学式
La2PbBr2
Pb
1.00 · 20.0%
Br
2.00 · 40.0%
La
2.00 · 40.0%

能量与稳定性

凸包上方能量
0.0012
eV/atom
形成能
-1.3699
eV/atom
校正后总能量
-23.7586
eV
原始总能量
-23.7586
eV

电子结构

间接带隙
0.3222
eV
直接带隙
0.5212
eV
费米能级态密度
0.1699
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2_46_spg166

分解产物

La2PbBr2

计算时间

2019-01-30 23:22:52

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: agm002330331).

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 agm002330331
data_agm002330331
_cell_length_a     4.59670
_cell_length_b     4.59689
_cell_length_c     10.91363
_cell_angle_alpha  77.78840
_cell_angle_beta   77.78939
_cell_angle_gamma  59.98720
_cell_volume       193.64237
_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 0.00000 0.00000 0.99999 1.00000
  Br1 Br 0.22215 0.22225 0.33223 1.00000
  Br2 Br 0.77783 0.77774 0.66782 1.00000
  La1 La 0.60791 0.60796 0.17582 1.00000
  La2 La 0.39210 0.39204 0.82415 1.00000
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