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Li2YTi3O8

Alexandria ALEX

Alex-ID: agm071410110 · 空间群: P4_332 (#212)

Alexandria Database API

基础信息

化学式
Li2YTi3O8
Alex-ID
agm071410110
元素数
4
位点数
56
空间群
P4_332 (#212)
晶系
cubic
体积
662.56
ų
晶胞参数 a
8.7178
Å
晶胞参数 b
8.7178
Å
晶胞参数 c
8.7178
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
Li2YTi3O8
Li
8.00 · 14.3%
Y
4.00 · 7.1%
Ti
12.00 · 21.4%
O
32.00 · 57.1%

能量与稳定性

凸包上方能量
0.0613
eV/atom
形成能
-3.3048
eV/atom
校正后总能量
-479.6342
eV
原始总能量
-457.1609
eV

电子结构

间接带隙
0.0471
eV
直接带隙
0.1036
eV
费米能级态密度
17.2368
总磁矩
-0.0035
μB

其他信息

原型 ID

AB2C3D8_2_spg212

分解产物

Li2TiO3 Y2TiO5 LiTi2O4

计算时间

2024-09-10 05:56:51.316874

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: agm071410110).

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 agm071410110
data_agm071410110
_cell_length_a     8.71784
_cell_length_b     8.71784
_cell_length_c     8.71784
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       662.56114
_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 0.50326 0.50326 0.50326 1.00000
  Li2 Li 0.74674 0.74674 0.74674 1.00000
  Li3 Li 0.75326 0.25326 0.24674 1.00000
  Li4 Li 0.99674 0.49674 0.00326 1.00000
  Li5 Li 0.00326 0.99674 0.49674 1.00000
  Li6 Li 0.24674 0.75326 0.25326 1.00000
  Li7 Li 0.25326 0.24674 0.75326 1.00000
  Li8 Li 0.49674 0.00326 0.99674 1.00000
  Y1 Y 0.62500 0.37500 0.87500 1.00000
  Y2 Y 0.87500 0.62500 0.37500 1.00000
  Y3 Y 0.12500 0.12500 0.12500 1.00000
  Y4 Y 0.37500 0.87500 0.62500 1.00000
  Ti1 Ti 0.60888 0.64112 0.12500 1.00000
  Ti2 Ti 0.62500 0.89112 0.35888 1.00000
  Ti3 Ti 0.64112 0.12500 0.60888 1.00000
  Ti4 Ti 0.85888 0.87500 0.10888 1.00000
  Ti5 Ti 0.87500 0.10888 0.85888 1.00000
  Ti6 Ti 0.89112 0.35888 0.62500 1.00000
  Ti7 Ti 0.10888 0.85888 0.87500 1.00000
  Ti8 Ti 0.12500 0.60888 0.64112 1.00000
  Ti9 Ti 0.14112 0.37500 0.39112 1.00000
  Ti10 Ti 0.35888 0.62500 0.89112 1.00000
  Ti11 Ti 0.37500 0.39112 0.14112 1.00000
  Ti12 Ti 0.39112 0.14112 0.37500 1.00000
  O1 O 0.58866 0.63158 0.89463 1.00000
  O2 O 0.60537 0.41134 0.13158 1.00000
  O3 O 0.62065 0.12065 0.37935 1.00000
  O4 O 0.61842 0.66134 0.35537 1.00000
  O5 O 0.63158 0.89463 0.58866 1.00000
  O6 O 0.62935 0.87065 0.12935 1.00000
  O7 O 0.64463 0.11842 0.83866 1.00000
  O8 O 0.66134 0.35537 0.61842 1.00000
  O9 O 0.83866 0.64463 0.11842 1.00000
  O10 O 0.85537 0.88158 0.33866 1.00000
  O11 O 0.87065 0.12935 0.62935 1.00000
  O12 O 0.86842 0.10537 0.08866 1.00000
  O13 O 0.88158 0.33866 0.85537 1.00000
  O14 O 0.87935 0.87935 0.87935 1.00000
  O15 O 0.89463 0.58866 0.63158 1.00000
  O16 O 0.91134 0.36842 0.39463 1.00000
  O17 O 0.08866 0.86842 0.10537 1.00000
  O18 O 0.10537 0.08866 0.86842 1.00000
  O19 O 0.12065 0.37935 0.62065 1.00000
  O20 O 0.11842 0.83866 0.64463 1.00000
  O21 O 0.13158 0.60537 0.41134 1.00000
  O22 O 0.12935 0.62935 0.87065 1.00000
  O23 O 0.14463 0.38158 0.16134 1.00000
  O24 O 0.16134 0.14463 0.38158 1.00000
  O25 O 0.33866 0.85537 0.88158 1.00000
  O26 O 0.35537 0.61842 0.66134 1.00000
  O27 O 0.37065 0.37065 0.37065 1.00000
  O28 O 0.36842 0.39463 0.91134 1.00000
  O29 O 0.38158 0.16134 0.14463 1.00000
  O30 O 0.37935 0.62065 0.12065 1.00000
  O31 O 0.39463 0.91134 0.36842 1.00000
  O32 O 0.41134 0.13158 0.60537 1.00000
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