导航

HEAS Data Platform · 材料科学计算数据库

LiGdSeO

Alexandria ALEX

Alex-ID: agm090198769 · 空间群: P4/nmm (#129)

Alexandria Database API

基础信息

化学式
LiGdSeO
Alex-ID
agm090198769
元素数
4
位点数
8
空间群
P4/nmm (#129)
晶系
tetragonal
体积
140.98
ų
晶胞参数 a
3.9598
Å
晶胞参数 b
3.9598
Å
晶胞参数 c
8.9912
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
LiGdSeO
Li
2.00 · 25.0%
Gd
2.00 · 25.0%
Se
2.00 · 25.0%
O
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0145
eV/atom
形成能
-2.5462
eV/atom
校正后总能量
-69.2568
eV
原始总能量
-67.8523
eV

电子结构

间接带隙
2.0519
eV
直接带隙
2.0757
eV
费米能级态密度
0.0000
总磁矩
13.9939
μB

其他信息

原型 ID

ABCD_86_spg31

分解产物

Gd2SeO2 Li2Se

计算时间

2025-03-16 07:27:24

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: agm090198769).

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 agm090198769
data_agm090198769
_cell_length_a     3.95980
_cell_length_b     3.95980
_cell_length_c     8.99124
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       140.98301
_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 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.50000 0.50000 0.00000 1.00000
  Gd1 Gd 0.00000 0.50000 0.37266 1.00000
  Gd2 Gd 0.50000 0.00000 0.62734 1.00000
  Se1 Se 0.00000 0.50000 0.82180 1.00000
  Se2 Se 0.50000 0.00000 0.17820 1.00000
  O1 O 0.00000 0.00000 0.50000 1.00000
  O2 O 0.50000 0.50000 0.50000 1.00000
获取直接链接