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La2Se2O7

Alexandria ALEX

Alex-ID: agm078941880 · 空间群: P1 (#1)

基础信息

化学式
La2Se2O7
Alex-ID
agm078941880
元素数
3
位点数
11
空间群
P1 (#1)
晶系
triclinic
体积
180.69
ų
晶胞参数 a
4.0641
Å
晶胞参数 b
6.8381
Å
晶胞参数 c
7.1554
Å
α 角
104.97
°
β 角
103.43
°
γ 角
100.34
°

组成

元素组成(原子分数)
组成信息
化学式
La2Se2O7
La
2.00 · 18.2%
Se
2.00 · 18.2%
O
7.00 · 63.6%

能量与稳定性

凸包上方能量
0.0521
eV/atom
形成能
-2.5226
eV/atom
校正后总能量
-79.2926
eV
原始总能量
-74.3766
eV

电子结构

间接带隙
3.5732
eV
直接带隙
3.7779
eV
费米能级态密度
0.0000
总磁矩
0.0002
μB

其他信息

原型 ID

A2B2C7_82_spg44

分解产物

La2O3 La2(SeO3)3

计算时间

2025-01-09 23:31:37

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: agm078941880).

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 agm078941880
data_agm078941880
_cell_length_a     4.06406
_cell_length_b     6.83811
_cell_length_c     7.15535
_cell_angle_alpha  104.96888
_cell_angle_beta   103.42706
_cell_angle_gamma  100.33631
_cell_volume       180.68623
_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 0.84820 0.61051 0.19089 1.00000
  La2 La 0.03261 0.35677 0.69161 1.00000
  Se1 Se 0.36229 0.12631 0.25697 1.00000
  Se2 Se 0.55320 0.83388 0.75024 1.00000
  O1 O 0.39409 0.19189 0.51818 1.00000
  O2 O 0.88445 0.96808 0.68997 1.00000
  O3 O 0.72493 0.63762 0.83671 1.00000
  O4 O 0.21987 0.44664 0.03211 1.00000
  O5 O 0.27139 0.65257 0.52644 1.00000
  O6 O 0.76063 0.29124 0.29011 1.00000
  O7 O 0.44831 0.88449 0.21677 1.00000
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