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Li2ThNb2O7

Alexandria ALEX

Alex-ID: agm002284525 · 空间群: Imm2 (#44)

基础信息

化学式
Li2ThNb2O7
Alex-ID
agm002284525
元素数
4
位点数
12
空间群
Imm2 (#44)
晶系
orthorhombic
体积
151.40
ų
晶胞参数 a
4.0446
Å
晶胞参数 b
4.0428
Å
晶胞参数 c
9.6904
Å
α 角
102.03
°
β 角
102.06
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
Li2ThNb2O7
Nb
2.00 · 16.7%
O
7.00 · 58.3%
Th
1.00 · 8.3%
Li
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.2066
eV/atom
形成能
-2.9949
eV/atom
校正后总能量
-102.0355
eV
原始总能量
-97.1195
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0055
eV
费米能级态密度
4.4974
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D7_10_spg44

分解产物

LiNbO3 LiNbO2 ThO2

计算时间

2018-11-11 04:26:55

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: agm002284525).

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 agm002284525
data_agm002284525
_cell_length_a     4.04460
_cell_length_b     4.04277
_cell_length_c     9.69041
_cell_angle_alpha  102.03145
_cell_angle_beta   102.05558
_cell_angle_gamma  90.00726
_cell_volume       151.39515
_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 0.61842 0.61228 0.22473 1.00000
  Nb2 Nb 0.39346 0.38769 0.77528 1.00000
  O1 O 0.08592 0.58935 0.17864 1.00000
  O2 O 0.26758 0.28405 0.56815 1.00000
  O3 O 0.42566 0.91008 0.82007 1.00000
  O4 O 0.90710 0.41062 0.82135 1.00000
  O5 O 0.69946 0.71591 0.43184 1.00000
  O6 O 0.60575 0.08995 0.17996 1.00000
  O7 O 0.46749 0.50007 0.00001 1.00000
  Th1 Th 0.04974 0.99998 1.00000 1.00000
  Li1 Li 0.24057 0.75098 0.50076 1.00000
  Li2 Li 0.73876 0.24898 0.49924 1.00000
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