LiGaO2

Alexandria ALEX

Alex-ID: agm005698247 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

LiGaO2

Alex-ID

agm005698247

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

90.11

Å³

晶胞参数 a

3.1451

晶胞参数 b

5.4613

晶胞参数 c

5.5699

α 角

80.03

β 角

90.00

γ 角

73.27

组成

元素组成（原子分数）

组成信息

化学式

LiGaO2

2.00 · 25.0%

4.00 · 50.0%

能量与稳定性

凸包上方能量

0.0802

eV/atom

形成能

-2.2983

eV/atom

校正后总能量

-48.1057

原始总能量

-45.2965

电子结构

间接带隙

2.0160

直接带隙

2.0349

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2_1272_spg8

分解产物

LiGaO2

计算时间

2023-07-12 05:21:28.242829

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: agm005698247).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005698247
data_agm005698247
_cell_length_a     3.14508
_cell_length_b     5.46130
_cell_length_c     5.56992
_cell_angle_alpha  80.02844
_cell_angle_beta   89.99629
_cell_angle_gamma  73.26846
_cell_volume       90.10997
_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 0.35729 0.97856 0.24930 1.00000
  Li2 Li 0.09802 0.49738 0.48385 1.00000
  Ga1 Ga 0.61009 0.47281 0.98738 1.00000
  Ga2 Ga 0.85497 0.98379 0.71510 1.00000
  O1 O 0.15709 0.37876 0.16033 1.00000
  O2 O 0.91179 0.86947 0.43200 1.00000
  O3 O 0.67558 0.34225 0.69701 1.00000
  O4 O 0.42234 0.84877 0.90960 1.00000

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