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Li2LuNb2O7

Alexandria ALEX

Alex-ID: agm002284516 · 空间群: Imm2 (#44)

基础信息

化学式
Li2LuNb2O7
Alex-ID
agm002284516
元素数
4
位点数
12
空间群
Imm2 (#44)
晶系
orthorhombic
体积
147.04
ų
晶胞参数 a
4.0761
Å
晶胞参数 b
3.9385
Å
晶胞参数 c
9.5856
Å
α 角
101.85
°
β 角
102.23
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Li2LuNb2O7
Nb
2.00 · 16.7%
Lu
1.00 · 8.3%
O
7.00 · 58.3%
Li
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1581
eV/atom
形成能
-2.9955
eV/atom
校正后总能量
-99.1412
eV
原始总能量
-94.2252
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
1.6861
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D7_10_spg44

分解产物

LuNbO4 LiNbO2 Li3NbO4

计算时间

2018-11-11 03:43:29

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: agm002284516).

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 agm002284516
data_agm002284516
_cell_length_a     4.07612
_cell_length_b     3.93852
_cell_length_c     9.58558
_cell_angle_alpha  101.85030
_cell_angle_beta   102.22672
_cell_angle_gamma  90.00093
_cell_volume       147.03742
_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
  Nb1 Nb 0.62739 0.61475 0.22966 1.00000
  Nb2 Nb 0.39675 0.38521 0.77028 1.00000
  Lu1 Lu 0.13299 0.00022 0.00047 1.00000
  O1 O 0.10204 0.60802 0.21625 1.00000
  O2 O 0.26522 0.28203 0.56417 1.00000
  O3 O 0.42547 0.91374 0.82736 1.00000
  O4 O 0.88479 0.39204 0.78385 1.00000
  O5 O 0.70094 0.71789 0.43572 1.00000
  O6 O 0.60024 0.08600 0.17214 1.00000
  O7 O 0.38546 0.49999 0.00001 1.00000
  Li1 Li 0.22442 0.73572 0.47078 1.00000
  Li2 Li 0.75420 0.26433 0.52935 1.00000
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