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LiY2(FeO2)4

Alexandria ALEX

Alex-ID: agm005247903 · 空间群: Cm (#8)

基础信息

化学式
LiY2(FeO2)4
Alex-ID
agm005247903
元素数
4
位点数
15
空间群
Cm (#8)
晶系
monoclinic
体积
192.00
ų
晶胞参数 a
6.6310
Å
晶胞参数 b
6.6310
Å
晶胞参数 c
6.1010
Å
α 角
62.78
°
β 角
62.78
°
γ 角
56.95
°

组成

元素组成(原子分数)
组成信息
化学式
LiY2(FeO2)4
Li
1.00 · 6.7%
Y
2.00 · 13.3%
Fe
4.00 · 26.7%
O
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.1777
eV/atom
形成能
-2.3606
eV/atom
校正后总能量
-123.7658
eV
原始总能量
-107.2154
eV

电子结构

间接带隙
1.8092
eV
直接带隙
1.8522
eV
费米能级态密度
0.0000
总磁矩
17.0057
μB

其他信息

原型 ID

AB2C4D8_133_spg44

分解产物

LiFe3O4 Y2O3 FeO

计算时间

2023-05-06 22:27:22.883262

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: agm005247903).

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 agm005247903
data_agm005247903
_cell_length_a     6.63095
_cell_length_b     6.63095
_cell_length_c     6.10104
_cell_angle_alpha  62.77590
_cell_angle_beta   62.77590
_cell_angle_gamma  56.94762
_cell_volume       191.99950
_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 0.85853 0.85853 0.41353 1.00000
  Y1 Y 0.59579 0.59579 0.64989 1.00000
  Y2 Y 0.37567 0.37567 0.35714 1.00000
  Fe1 Fe 0.03887 0.03887 0.48156 1.00000
  Fe2 Fe 0.02876 0.02876 0.96210 1.00000
  Fe3 Fe 0.51155 0.98886 0.99401 1.00000
  Fe4 Fe 0.98886 0.51155 0.99401 1.00000
  O1 O 0.19285 0.76491 0.78208 1.00000
  O2 O 0.21698 0.78628 0.24266 1.00000
  O3 O 0.22625 0.22625 0.76349 1.00000
  O4 O 0.24328 0.24328 0.21037 1.00000
  O5 O 0.76491 0.19285 0.78208 1.00000
  O6 O 0.78628 0.21698 0.24266 1.00000
  O7 O 0.75375 0.75375 0.25500 1.00000
  O8 O 0.73805 0.73805 0.77593 1.00000
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