Na8Nb5O14
Alexandria ALEXAlex-ID: agm005248240 · 空间群: P-1 (#2)
基础信息
化学式
Na8Nb5O14
Alex-ID
agm005248240
元素数
3
位点数
54
空间群
P-1 (#2)
晶系
triclinic
体积
694.50
ų
晶胞参数 a
8.7695
Å
晶胞参数 b
10.7874
Å
晶胞参数 c
8.6481
Å
α 角
99.99
°
β 角
112.20
°
γ 角
105.50
°
组成
元素组成（原子分数）
组成信息
化学式
Na8Nb5O14
Na
16.00 · 29.6%
Nb
10.00 · 18.5%
O
28.00 · 51.9%
能量与稳定性
凸包上方能量
0.0880
eV/atom
形成能
-2.5032
eV/atom
校正后总能量
-395.8054
eV
原始总能量
-376.1413
eV
电子结构
间接带隙
0.5282
eV
直接带隙
0.5496
eV
费米能级态密度
0.8448
总磁矩
0.0000
μB
其他信息
原型 ID
A5B8C14_0_spg2
分解产物
NaNbO3 Na3NbO4 NaNbO2
计算时间
2024-10-07 04:05:04
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: agm005248240).
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
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样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005248240
data_agm005248240
_cell_length_a 8.76946
_cell_length_b 10.78741
_cell_length_c 8.64811
_cell_angle_alpha 99.98713
_cell_angle_beta 112.20323
_cell_angle_gamma 105.50249
_cell_volume 694.50067
_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
Na1 Na 0.68035 0.02535 0.46200 1.00000
Na2 Na 0.00000 0.00000 0.00000 1.00000
Na3 Na 0.71540 0.21938 0.23412 1.00000
Na4 Na 0.37076 0.18109 0.30051 1.00000
Na5 Na 0.01773 0.11475 0.36792 1.00000
Na6 Na 0.41898 0.28849 0.70732 1.00000
Na7 Na 0.48084 0.39022 0.10678 1.00000
Na8 Na 0.13560 0.42613 0.56548 1.00000
Na9 Na 0.50000 0.50000 0.50000 1.00000
Na10 Na 0.86440 0.57387 0.43452 1.00000
Na11 Na 0.51916 0.60978 0.89322 1.00000
Na12 Na 0.58102 0.71151 0.29268 1.00000
Na13 Na 0.98227 0.88525 0.63208 1.00000
Na14 Na 0.62924 0.81891 0.69949 1.00000
Na15 Na 0.28460 0.78062 0.76588 1.00000
Na16 Na 0.31965 0.97465 0.53800 1.00000
Nb1 Nb 0.70186 0.13720 0.85732 1.00000
Nb2 Nb 0.07869 0.20914 0.77900 1.00000
Nb3 Nb 0.77859 0.36766 0.63836 1.00000
Nb4 Nb 0.10550 0.35124 0.17352 1.00000
Nb5 Nb 0.85199 0.47055 0.03051 1.00000
Nb6 Nb 0.14801 0.52945 0.96949 1.00000
Nb7 Nb 0.89450 0.64876 0.82648 1.00000
Nb8 Nb 0.22141 0.63234 0.36164 1.00000
Nb9 Nb 0.92131 0.79086 0.22100 1.00000
Nb10 Nb 0.29814 0.86280 0.14268 1.00000
O1 O 0.52561 0.97666 0.80365 1.00000
O2 O 0.85541 0.05649 0.75481 1.00000
O3 O 0.59716 0.18143 0.62930 1.00000
O4 O 0.91059 0.23971 0.56170 1.00000
O5 O 0.17003 0.10807 0.66873 1.00000
O6 O 0.88417 0.16383 0.09636 1.00000
O7 O 0.64308 0.28484 0.97455 1.00000
O8 O 0.93391 0.32870 0.88828 1.00000
O9 O 0.64510 0.36669 0.40870 1.00000
O10 O 0.19624 0.22408 0.03136 1.00000
O11 O 0.23297 0.31234 0.39177 1.00000
O12 O 0.00959 0.53092 0.70312 1.00000
O13 O 0.66506 0.46856 0.77002 1.00000
O14 O 0.25546 0.39967 0.84618 1.00000
O15 O 0.74454 0.60033 0.15382 1.00000
O16 O 0.33494 0.53144 0.22998 1.00000
O17 O 0.99041 0.46908 0.29688 1.00000
O18 O 0.76703 0.68766 0.60823 1.00000
O19 O 0.80376 0.77592 0.96864 1.00000
O20 O 0.35490 0.63331 0.59130 1.00000
O21 O 0.06609 0.67130 0.11172 1.00000
O22 O 0.35692 0.71516 0.02545 1.00000
O23 O 0.11583 0.83617 0.90364 1.00000
O24 O 0.82997 0.89193 0.33127 1.00000
O25 O 0.08941 0.76029 0.43830 1.00000
O26 O 0.40284 0.81857 0.37070 1.00000
O27 O 0.14459 0.94351 0.24519 1.00000
O28 O 0.47439 0.02334 0.19635 1.00000
