LaVH2I4O15
Alexandria ALEXAlex-ID: agm003280331 · 空间群: P2_1 (#4)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4E15_2_spg4
La(IO3)3 V2O5 H2O I2O5
2022-02-04 20:22:36.222563
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003280331).
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 agm003280331
data_agm003280331
_cell_length_a 7.20022
_cell_length_b 7.24309
_cell_length_c 14.39636
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 114.90591
_cell_volume 680.97325
_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
La1 La 0.92119 0.54980 0.25455 1.00000
La2 La 0.07881 0.45020 0.75455 1.00000
V1 V 0.43195 0.21794 0.42515 1.00000
V2 V 0.56805 0.78206 0.92515 1.00000
H1 H 0.08679 0.26778 0.05425 1.00000
H2 H 0.91321 0.73222 0.55425 1.00000
H3 H 0.30808 0.40824 0.03035 1.00000
H4 H 0.69192 0.59176 0.53035 1.00000
I1 I 0.85345 0.02417 0.38637 1.00000
I2 I 0.14655 0.97583 0.88637 1.00000
I3 I 0.26205 0.70851 0.50165 1.00000
I4 I 0.73795 0.29149 0.00165 1.00000
I5 I 0.53142 0.74584 0.15970 1.00000
I6 I 0.46858 0.25416 0.65970 1.00000
I7 I 0.26568 0.12646 0.20153 1.00000
I8 I 0.73432 0.87354 0.70153 1.00000
O1 O 0.76818 0.79302 0.31602 1.00000
O2 O 0.23182 0.20698 0.81602 1.00000
O3 O 0.92468 0.20888 0.29055 1.00000
O4 O 0.07532 0.79112 0.79055 1.00000
O5 O 0.59902 0.00216 0.41905 1.00000
O6 O 0.40098 0.99784 0.91905 1.00000
O7 O 0.07807 0.61075 0.40785 1.00000
O8 O 0.92193 0.38925 0.90785 1.00000
O9 O 0.25776 0.96395 0.50728 1.00000
O10 O 0.74224 0.03605 0.00728 1.00000
O11 O 0.91924 0.39225 0.09784 1.00000
O12 O 0.08076 0.60775 0.59784 1.00000
O13 O 0.29668 0.62268 0.22528 1.00000
O14 O 0.70332 0.37732 0.72528 1.00000
O15 O 0.40440 0.68338 0.04184 1.00000
O16 O 0.59560 0.31662 0.54184 1.00000
O17 O 0.61485 0.53831 0.15951 1.00000
O18 O 0.38515 0.46169 0.65951 1.00000
O19 O 0.48777 0.09292 0.15844 1.00000
O20 O 0.51223 0.90708 0.65844 1.00000
O21 O 0.25571 0.03297 0.32556 1.00000
O22 O 0.74429 0.96703 0.82556 1.00000
O23 O 0.06123 0.88987 0.16227 1.00000
O24 O 0.93877 0.11013 0.66227 1.00000
O25 O 0.61630 0.37060 0.35202 1.00000
O26 O 0.38370 0.62940 0.85202 1.00000
O27 O 0.28249 0.33609 0.44711 1.00000
O28 O 0.71751 0.66391 0.94711 1.00000
O29 O 0.21785 0.26079 0.03857 1.00000
O30 O 0.78215 0.73921 0.53857 1.00000
