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LiY2InO5

Alexandria ALEX

Alex-ID: agm005150155 · 空间群: Cmc2_1 (#36)

基础信息

化学式
LiY2InO5
Alex-ID
agm005150155
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
213.76
ų
晶胞参数 a
3.3009
Å
晶胞参数 b
6.8412
Å
晶胞参数 c
9.7538
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.96
°

组成

元素组成(原子分数)
组成信息
化学式
LiY2InO5
Li
2.00 · 11.1%
Y
4.00 · 22.2%
In
2.00 · 11.1%
O
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.1379
eV/atom
形成能
-2.9850
eV/atom
校正后总能量
-138.5304
eV
原始总能量
-131.5075
eV

电子结构

间接带隙
2.7585
eV
直接带隙
2.7713
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_216_spg36

分解产物

LiInO2 Y2O3

计算时间

2023-01-09 15:05:37.519184

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: agm005150155).

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 agm005150155
data_agm005150155
_cell_length_a     3.30090
_cell_length_b     6.84123
_cell_length_c     9.75385
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.96033
_cell_volume       213.75736
_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 0.51498 0.02996 0.98205 1.00000
  Li2 Li 0.48502 0.97004 0.48205 1.00000
  Y1 Y 0.87671 0.75342 0.79420 1.00000
  Y2 Y 0.10884 0.21768 0.68445 1.00000
  Y3 Y 0.12329 0.24658 0.29420 1.00000
  Y4 Y 0.89116 0.78232 0.18445 1.00000
  In1 In 0.80175 0.60350 0.50015 1.00000
  In2 In 0.19825 0.39650 0.00015 1.00000
  O1 O 0.36247 0.72494 0.00380 1.00000
  O2 O 0.69854 0.39708 0.84940 1.00000
  O3 O 0.50095 0.00190 0.78375 1.00000
  O4 O 0.28808 0.57616 0.66139 1.00000
  O5 O 0.95483 0.90966 0.56478 1.00000
  O6 O 0.63753 0.27506 0.50380 1.00000
  O7 O 0.30146 0.60292 0.34940 1.00000
  O8 O 0.49905 0.99810 0.28375 1.00000
  O9 O 0.71192 0.42384 0.16139 1.00000
  O10 O 0.04517 0.09034 0.06478 1.00000
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