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LaO3

Alexandria ALEX

Alex-ID: agm005233457 · 空间群: P-1 (#2)

基础信息

化学式
LaO3
Alex-ID
agm005233457
元素数
2
位点数
8
空间群
P-1 (#2)
晶系
triclinic
体积
108.77
ų
晶胞参数 a
4.0797
Å
晶胞参数 b
4.4164
Å
晶胞参数 c
8.4057
Å
α 角
109.64
°
β 角
103.68
°
γ 角
119.19
°

组成

元素组成(原子分数)
组成信息
化学式
LaO3
La
2.00 · 25.0%
O
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.0570
eV/atom
形成能
-2.6089
eV/atom
校正后总能量
-60.4751
eV
原始总能量
-56.2614
eV

电子结构

间接带隙
2.7017
eV
直接带隙
2.7464
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB3_1907_spg2

分解产物

LaO3

计算时间

2023-04-21 04:06:16.886894

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: agm005233457).

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 agm005233457
data_agm005233457
_cell_length_a     4.07971
_cell_length_b     4.41640
_cell_length_c     8.40572
_cell_angle_alpha  109.63817
_cell_angle_beta   103.68490
_cell_angle_gamma  119.18536
_cell_volume       108.76518
_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 0.11032 0.91494 0.25027 1.00000
  La2 La 0.88968 0.08506 0.74973 1.00000
  O1 O 0.45010 0.85390 0.03407 1.00000
  O2 O 0.76257 0.42264 0.58951 1.00000
  O3 O 0.47281 0.60752 0.29918 1.00000
  O4 O 0.23743 0.57736 0.41049 1.00000
  O5 O 0.54990 0.14610 0.96593 1.00000
  O6 O 0.52719 0.39248 0.70082 1.00000
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