KNaV4H4O11
Alexandria ALEXAlex-ID: agm005278930 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4D4E11_0_spg15
KNaV2O6 VHO2 H2O
2024-10-19 04:22:56
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005278930).
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
@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...
# CIF generated by HEAS from Alexandria entry agm005278930
data_agm005278930
_cell_length_a 8.44312
_cell_length_b 8.46363
_cell_length_c 8.96996
_cell_angle_alpha 90.08766
_cell_angle_beta 61.92460
_cell_angle_gamma 90.18627
_cell_volume 565.55936
_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
K1 K 0.51114 0.75000 0.97773 1.00000
K2 K 0.48886 0.25000 0.02227 1.00000
Na1 Na 0.84977 0.75000 0.30046 1.00000
Na2 Na 0.15023 0.25000 0.69954 1.00000
V1 V 0.99948 0.34370 0.41550 1.00000
V2 V 0.58502 0.15630 0.41550 1.00000
V3 V 0.00052 0.65630 0.58450 1.00000
V4 V 0.41498 0.84370 0.58450 1.00000
V5 V 0.80064 0.03815 0.59089 1.00000
V6 V 0.60847 0.46185 0.59089 1.00000
V7 V 0.19936 0.96185 0.40911 1.00000
V8 V 0.39153 0.53815 0.40911 1.00000
H1 H 0.84878 0.81130 0.97563 1.00000
H2 H 0.17559 0.68870 0.97563 1.00000
H3 H 0.15122 0.18870 0.02437 1.00000
H4 H 0.82441 0.31130 0.02437 1.00000
H5 H 0.77000 0.96401 0.09232 1.00000
H6 H 0.13768 0.53599 0.09232 1.00000
H7 H 0.23000 0.03599 0.90768 1.00000
H8 H 0.86232 0.46401 0.90768 1.00000
O1 O 0.14202 0.46136 0.50288 1.00000
O2 O 0.35510 0.03864 0.50288 1.00000
O3 O 0.85798 0.53864 0.49712 1.00000
O4 O 0.64490 0.96136 0.49712 1.00000
O5 O 0.03543 0.14440 0.50806 1.00000
O6 O 0.45650 0.35560 0.50806 1.00000
O7 O 0.96457 0.85560 0.49194 1.00000
O8 O 0.54350 0.64440 0.49194 1.00000
O9 O 0.74519 0.25000 0.50961 1.00000
O10 O 0.25481 0.75000 0.49039 1.00000
O11 O 0.10539 0.33595 0.20489 1.00000
O12 O 0.68972 0.16405 0.20489 1.00000
O13 O 0.89461 0.66405 0.79511 1.00000
O14 O 0.31028 0.83595 0.79511 1.00000
O15 O 0.69445 0.02300 0.79891 1.00000
O16 O 0.50664 0.47700 0.79891 1.00000
O17 O 0.30555 0.97700 0.20109 1.00000
O18 O 0.49336 0.52300 0.20109 1.00000
O19 O 0.78345 0.84868 0.09301 1.00000
O20 O 0.12355 0.65132 0.09301 1.00000
O21 O 0.21655 0.15132 0.90699 1.00000
O22 O 0.87645 0.34868 0.90699 1.00000
