Na3LiH12(WO7)2
Alexandria ALEXAlex-ID: agm006296125 · 空间群: R3c (#161)
基础信息
化学式
Na3LiH12(WO7)2
Alex-ID
agm006296125
元素数
5
位点数
64
空间群
R3c (#161)
晶系
trigonal
体积
714.31
ų
晶胞参数 a
11.6688
Å
晶胞参数 b
11.6688
Å
晶胞参数 c
11.6688
Å
α 角
44.67
°
β 角
44.67
°
γ 角
44.67
°
组成
元素组成（原子分数）
组成信息
化学式
Na3LiH12(WO7)2
Na
6.00 · 9.4%
Li
2.00 · 3.1%
H
24.00 · 37.5%
W
4.00 · 6.3%
O
28.00 · 43.8%
能量与稳定性
凸包上方能量
0.0206
eV/atom
形成能
-1.7449
eV/atom
校正后总能量
-391.8145
eV
原始总能量
-354.7463
eV
电子结构
间接带隙
4.9199
eV
直接带隙
4.9199
eV
费米能级态密度
0.0000
总磁矩
0.3635
μB
其他信息
原型 ID
AB2C3D12E14_0_spg161
分解产物
Li2WO4 Na2WO4 H2O
计算时间
2024-10-26 21:55:21.518874
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: agm006296125).
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 agm006296125
data_agm006296125
_cell_length_a 11.66879
_cell_length_b 11.66879
_cell_length_c 11.66879
_cell_angle_alpha 44.67299
_cell_angle_beta 44.67299
_cell_angle_gamma 44.67299
_cell_volume 714.31297
_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 0.76614 0.46716 0.95412 1.00000
Na2 Na 0.46716 0.95412 0.76614 1.00000
Na3 Na 0.95412 0.76614 0.46716 1.00000
Na4 Na 0.45412 0.96716 0.26614 1.00000
Na5 Na 0.96716 0.26614 0.45412 1.00000
Na6 Na 0.26614 0.45412 0.96716 1.00000
Li1 Li 0.49239 0.49239 0.49239 1.00000
Li2 Li 0.99239 0.99239 0.99239 1.00000
H1 H 0.26751 0.79155 0.39906 1.00000
H2 H 0.79155 0.39906 0.26751 1.00000
H3 H 0.39906 0.26751 0.79155 1.00000
H4 H 0.89906 0.29155 0.76751 1.00000
H5 H 0.29155 0.76751 0.89906 1.00000
H6 H 0.76751 0.89906 0.29155 1.00000
H7 H 0.73128 0.58906 0.23397 1.00000
H8 H 0.58906 0.23397 0.73128 1.00000
H9 H 0.23397 0.73128 0.58906 1.00000
H10 H 0.73397 0.08906 0.23128 1.00000
H11 H 0.08906 0.23128 0.73397 1.00000
H12 H 0.23128 0.73397 0.08906 1.00000
H13 H 0.76098 0.11507 0.42366 1.00000
H14 H 0.11507 0.42366 0.76098 1.00000
H15 H 0.42366 0.76098 0.11507 1.00000
H16 H 0.92366 0.61507 0.26098 1.00000
H17 H 0.61507 0.26098 0.92366 1.00000
H18 H 0.26098 0.92366 0.61507 1.00000
H19 H 0.60007 0.76334 0.03345 1.00000
H20 H 0.76334 0.03345 0.60007 1.00000
H21 H 0.03345 0.60007 0.76334 1.00000
H22 H 0.53345 0.26334 0.10007 1.00000
H23 H 0.26334 0.10007 0.53345 1.00000
H24 H 0.10007 0.53345 0.26334 1.00000
W1 W 0.37447 0.37447 0.37447 1.00000
W2 W 0.87447 0.87447 0.87447 1.00000
W3 W 0.12846 0.12846 0.12846 1.00000
W4 W 0.62846 0.62846 0.62846 1.00000
O1 O 0.43129 0.43129 0.43129 1.00000
O2 O 0.93129 0.93129 0.93129 1.00000
O3 O 0.56573 0.31312 0.18498 1.00000
O4 O 0.31312 0.18498 0.56573 1.00000
O5 O 0.18498 0.56573 0.31312 1.00000
O6 O 0.68498 0.81312 0.06573 1.00000
O7 O 0.81312 0.06573 0.68498 1.00000
O8 O 0.06573 0.68498 0.81312 1.00000
O9 O 0.18598 0.18598 0.18598 1.00000
O10 O 0.68598 0.68598 0.68598 1.00000
O11 O 0.25794 0.18293 0.88893 1.00000
O12 O 0.18293 0.88893 0.25794 1.00000
O13 O 0.88893 0.25794 0.18293 1.00000
O14 O 0.38893 0.68293 0.75794 1.00000
O15 O 0.68293 0.75794 0.38893 1.00000
O16 O 0.75794 0.38893 0.68293 1.00000
O17 O 0.32772 0.74320 0.46522 1.00000
O18 O 0.74320 0.46522 0.32772 1.00000
O19 O 0.46522 0.32772 0.74320 1.00000
O20 O 0.96522 0.24320 0.82772 1.00000
O21 O 0.24320 0.82772 0.96522 1.00000
O22 O 0.82772 0.96522 0.24320 1.00000
O23 O 0.54653 0.73735 0.01966 1.00000
O24 O 0.73735 0.01966 0.54653 1.00000
O25 O 0.01966 0.54653 0.73735 1.00000
O26 O 0.51966 0.23735 0.04653 1.00000
O27 O 0.23735 0.04653 0.51966 1.00000
O28 O 0.04653 0.51966 0.23735 1.00000
