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LaBO3

Alexandria ALEX

Alex-ID: agm080774190 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式
LaBO3
Alex-ID
agm080774190
元素数
3
位点数
20
空间群
R3 (#146)
晶系
trigonal
体积
269.91
ų
晶胞参数 a
6.6096
Å
晶胞参数 b
6.6096
Å
晶胞参数 c
6.6096
Å
α 角
101.13
°
β 角
101.13
°
γ 角
101.13
°

组成

元素组成（原子分数）
组成信息
化学式
LaBO3
La
4.00 · 20.0%
B
4.00 · 20.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0154
eV/atom
形成能
-3.5093
eV/atom
校正后总能量
-176.1044
eV
原始总能量
-167.6769
eV

电子结构

间接带隙
4.4758
eV
直接带隙
4.4948
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_10250_spg155

分解产物

LaBO3

计算时间

2025-03-02 07:05:18

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: agm080774190).

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 agm080774190
data_agm080774190
_cell_length_a     6.60960
_cell_length_b     6.60960
_cell_length_c     6.60960
_cell_angle_alpha  101.13239
_cell_angle_beta   101.13239
_cell_angle_gamma  101.13239
_cell_volume       269.91306
_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
  La1 La 0.46357 0.46357 0.46357 1.00000
  La2 La 0.96973 0.54881 0.99867 1.00000
  La3 La 0.99867 0.96973 0.54881 1.00000
  La4 La 0.54881 0.99867 0.96973 1.00000
  B1 B 0.00355 0.00355 0.00355 1.00000
  B2 B 0.00603 0.48919 0.50483 1.00000
  B3 B 0.50483 0.00603 0.48919 1.00000
  B4 B 0.48919 0.50483 0.00603 1.00000
  O1 O 0.61335 0.85058 0.52088 1.00000
  O2 O 0.32148 0.51142 0.10037 1.00000
  O3 O 0.14934 0.90949 0.91916 1.00000
  O4 O 0.08494 0.63866 0.39936 1.00000
  O5 O 0.85058 0.52088 0.61335 1.00000
  O6 O 0.51142 0.10037 0.32148 1.00000
  O7 O 0.90949 0.91916 0.14934 1.00000
  O8 O 0.63866 0.39936 0.08494 1.00000
  O9 O 0.52088 0.61335 0.85058 1.00000
  O10 O 0.10037 0.32148 0.51142 1.00000
  O11 O 0.91916 0.14934 0.90949 1.00000
  O12 O 0.39936 0.08494 0.63866 1.00000
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