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Li5La3Nb14O42

Alexandria ALEX

Alex-ID: agm006229147 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Li5La3Nb14O42
Alex-ID
agm006229147
元素数
4
位点数
64
空间群
C2/m (#12)
晶系
monoclinic
体积
893.83
ų
晶胞参数 a
8.9624
Å
晶胞参数 b
8.9624
Å
晶胞参数 c
18.7494
Å
α 角
84.46
°
β 角
84.46
°
γ 角
36.63
°

组成

元素组成（原子分数）
组成信息
化学式
Li5La3Nb14O42
Li
5.00 · 7.8%
La
3.00 · 4.7%
Nb
14.00 · 21.9%
O
42.00 · 65.6%

能量与稳定性

凸包上方能量
0.0658
eV/atom
形成能
-3.0740
eV/atom
校正后总能量
-570.3092
eV
原始总能量
-540.8130
eV

电子结构

间接带隙
1.6499
eV
直接带隙
1.7406
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

A3B5C14D42_0_spg12

分解产物

LiNb3O8 LiNbO3 LaNbO4

计算时间

2024-11-03 19:58:29

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: agm006229147).

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 agm006229147
data_agm006229147
_cell_length_a     8.96241
_cell_length_b     8.96241
_cell_length_c     18.74942
_cell_angle_alpha  84.46315
_cell_angle_beta   84.46315
_cell_angle_gamma  36.62570
_cell_volume       893.83080
_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 0.63305 0.63305 0.87664 1.00000
  Li2 Li 0.36695 0.36695 0.12336 1.00000
  Li3 Li 0.50000 0.50000 0.50000 1.00000
  Li4 Li 0.33120 0.33120 0.40914 1.00000
  Li5 Li 0.66880 0.66880 0.59086 1.00000
  La1 La 0.14847 0.14847 0.71414 1.00000
  La2 La 0.00000 0.00000 0.00000 1.00000
  La3 La 0.85153 0.85153 0.28586 1.00000
  Nb1 Nb 0.60833 0.60833 0.03851 1.00000
  Nb2 Nb 0.75934 0.75934 0.74641 1.00000
  Nb3 Nb 0.39167 0.39167 0.96149 1.00000
  Nb4 Nb 0.18435 0.18435 0.89350 1.00000
  Nb5 Nb 0.96336 0.96336 0.82267 1.00000
  Nb6 Nb 0.24066 0.24066 0.25359 1.00000
  Nb7 Nb 0.03664 0.03664 0.17733 1.00000
  Nb8 Nb 0.47305 0.47305 0.31726 1.00000
  Nb9 Nb 0.81565 0.81565 0.10650 1.00000
  Nb10 Nb 0.89585 0.89585 0.46303 1.00000
  Nb11 Nb 0.10415 0.10415 0.53697 1.00000
  Nb12 Nb 0.67633 0.67633 0.39951 1.00000
  Nb13 Nb 0.52695 0.52695 0.68274 1.00000
  Nb14 Nb 0.32367 0.32367 0.60049 1.00000
  O1 O 0.64342 0.64342 0.70237 1.00000
  O2 O 0.24608 0.76728 0.74938 1.00000
  O3 O 0.38325 0.88399 0.95955 1.00000
  O4 O 0.17055 0.68958 0.89978 1.00000
  O5 O 0.76728 0.24608 0.74938 1.00000
  O6 O 0.14603 0.14603 0.20866 1.00000
  O7 O 0.06341 0.06341 0.86230 1.00000
  O8 O 0.85397 0.85397 0.79134 1.00000
  O9 O 0.50000 0.50000 0.00000 1.00000
  O10 O 0.28473 0.28473 0.92809 1.00000
  O11 O 0.68958 0.17055 0.89978 1.00000
  O12 O 0.44454 0.94894 0.81652 1.00000
  O13 O 0.31042 0.82945 0.10022 1.00000
  O14 O 0.88399 0.38325 0.95955 1.00000
  O15 O 0.61675 0.11601 0.04045 1.00000
  O16 O 0.23272 0.75392 0.25062 1.00000
  O17 O 0.94894 0.44454 0.81652 1.00000
  O18 O 0.82945 0.31042 0.10022 1.00000
  O19 O 0.75392 0.23272 0.25062 1.00000
  O20 O 0.56980 0.56980 0.36415 1.00000
  O21 O 0.35658 0.35658 0.29763 1.00000
  O22 O 0.55546 0.05106 0.18348 1.00000
  O23 O 0.18024 0.67090 0.39425 1.00000
  O24 O 0.93659 0.93659 0.13770 1.00000
  O25 O 0.71527 0.71527 0.07191 1.00000
  O26 O 0.11601 0.61675 0.04045 1.00000
  O27 O 0.32910 0.81976 0.60575 1.00000
  O28 O 0.67090 0.18024 0.39425 1.00000
  O29 O 0.05106 0.55546 0.18348 1.00000
  O30 O 0.48148 0.95883 0.31731 1.00000
  O31 O 0.95883 0.48148 0.31731 1.00000
  O32 O 0.20834 0.20834 0.58505 1.00000
  O33 O 0.59787 0.10300 0.53243 1.00000
  O34 O 0.40213 0.89700 0.46757 1.00000
  O35 O 0.00000 0.00000 0.50000 1.00000
  O36 O 0.79166 0.79166 0.41495 1.00000
  O37 O 0.43020 0.43020 0.63585 1.00000
  O38 O 0.81976 0.32910 0.60575 1.00000
  O39 O 0.10300 0.59787 0.53243 1.00000
  O40 O 0.89700 0.40213 0.46757 1.00000
  O41 O 0.51852 0.04117 0.68269 1.00000
  O42 O 0.04117 0.51852 0.68269 1.00000
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