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Li2DyTi2O7

Alexandria ALEX

Alex-ID: agm002284536 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
Li2DyTi2O7
Alex-ID
agm002284536
元素数
4
位点数
12
空间群
I4/mmm (#139)
晶系
tetragonal
体积
135.21
ų
晶胞参数 a
3.8098
Å
晶胞参数 b
3.8098
Å
晶胞参数 c
9.6964
Å
α 角
101.32
°
β 角
101.32
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Li2DyTi2O7
Ti
2.00 · 16.7%
Li
2.00 · 16.7%
O
7.00 · 58.3%
Dy
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.1260
eV/atom
形成能
-3.1287
eV/atom
校正后总能量
-96.4725
eV
原始总能量
-91.5565
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
5.1045
总磁矩
0.9211
μB

其他信息

原型 ID

AB2C2D7_10_spg44

分解产物

Li2TiO3 Dy2Ti2O7 Li4Ti5O12 LiO8

计算时间

2019-01-04 17:53:49

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: agm002284536).

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 agm002284536
data_agm002284536
_cell_length_a     3.80982
_cell_length_b     3.80982
_cell_length_c     9.69641
_cell_angle_alpha  101.31543
_cell_angle_beta   101.31543
_cell_angle_gamma  90.00169
_cell_volume       135.21377
_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
  Ti1 Ti 0.61305 0.61305 0.22613 1.00000
  Ti2 Ti 0.38692 0.38692 0.77387 1.00000
  Li1 Li 0.24980 0.75017 0.50000 1.00000
  Li2 Li 0.75017 0.24980 0.50000 1.00000
  O1 O 0.49999 0.49999 0.00000 1.00000
  O2 O 0.58915 0.08919 0.17849 1.00000
  O3 O 0.08919 0.58915 0.17849 1.00000
  O4 O 0.41082 0.91079 0.82151 1.00000
  O5 O 0.91079 0.41082 0.82151 1.00000
  O6 O 0.28962 0.28962 0.57921 1.00000
  O7 O 0.71035 0.71035 0.42079 1.00000
  Dy1 Dy 0.99999 0.99999 0.00000 1.00000
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