VFeH2O5
Alexandria ALEXAlex-ID: agm005257960 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_84_spg2
V4Fe2O13 FeHO2 H2O
2023-05-07 14:01:47.694224
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005257960).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005257960
data_agm005257960
_cell_length_a 5.56428
_cell_length_b 5.70195
_cell_length_c 6.77646
_cell_angle_alpha 100.43138
_cell_angle_beta 94.94736
_cell_angle_gamma 107.11271
_cell_volume 199.84494
_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
V1 V 0.25640 0.62155 0.75655 1.00000
V2 V 0.74360 0.37845 0.24345 1.00000
Fe1 Fe 0.63708 0.21698 0.69837 1.00000
Fe2 Fe 0.36292 0.78302 0.30163 1.00000
H1 H 0.08198 0.11657 0.70054 1.00000
H2 H 0.91802 0.88343 0.29946 1.00000
H3 H 0.87657 0.85063 0.70590 1.00000
H4 H 0.12343 0.14937 0.29410 1.00000
O1 O 0.64722 0.63865 0.32598 1.00000
O2 O 0.63130 0.26012 0.99310 1.00000
O3 O 0.36870 0.73988 0.00690 1.00000
O4 O 0.35278 0.36135 0.67402 1.00000
O5 O 0.38102 0.86088 0.61875 1.00000
O6 O 0.90944 0.03403 0.73062 1.00000
O7 O 0.07636 0.46995 0.28207 1.00000
O8 O 0.92364 0.53005 0.71793 1.00000
O9 O 0.09056 0.96597 0.26938 1.00000
O10 O 0.61898 0.13912 0.38125 1.00000
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