SrVCuHO5
Alexandria ALEXAlex-ID: agm005280086 · Space group: P2_12_12_1 (#19)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCDE5_1_spg19
Sr2V2O7 CuO H2O
2024-10-18 10:49:39
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005280086).
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}
}3D Crystal Structure Rendering
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm005280086
data_agm005280086
_cell_length_a 5.94350
_cell_length_b 7.59900
_cell_length_c 9.97418
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 450.48009
_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
Sr1 Sr 0.02219 0.36801 0.82300 1.00000
Sr2 Sr 0.52219 0.13199 0.17700 1.00000
Sr3 Sr 0.97781 0.86801 0.67700 1.00000
Sr4 Sr 0.47781 0.63199 0.32300 1.00000
V1 V 0.98774 0.38900 0.16028 1.00000
V2 V 0.48774 0.11100 0.83972 1.00000
V3 V 0.01226 0.88900 0.33972 1.00000
V4 V 0.51226 0.61100 0.66028 1.00000
Cu1 Cu 0.24663 0.75405 0.00289 1.00000
Cu2 Cu 0.74663 0.74595 0.99711 1.00000
Cu3 Cu 0.75337 0.25405 0.49711 1.00000
Cu4 Cu 0.25337 0.24595 0.50289 1.00000
H1 H 0.98420 0.00664 0.98806 1.00000
H2 H 0.48420 0.49336 0.01194 1.00000
H3 H 0.01580 0.50664 0.51194 1.00000
H4 H 0.51580 0.99336 0.48806 1.00000
O1 O 0.00023 0.57410 0.04389 1.00000
O2 O 0.50023 0.92590 0.95611 1.00000
O3 O 0.99977 0.07410 0.45611 1.00000
O4 O 0.49977 0.42590 0.54389 1.00000
O5 O 0.93993 0.20895 0.05847 1.00000
O6 O 0.43993 0.29105 0.94153 1.00000
O7 O 0.06007 0.70895 0.44153 1.00000
O8 O 0.56007 0.79105 0.55847 1.00000
O9 O 0.26403 0.63257 0.74840 1.00000
O10 O 0.76403 0.86743 0.25160 1.00000
O11 O 0.73597 0.13257 0.75160 1.00000
O12 O 0.23597 0.36743 0.24840 1.00000
O13 O 0.73952 0.60546 0.76821 1.00000
O14 O 0.23952 0.89454 0.23179 1.00000
O15 O 0.26048 0.10546 0.73179 1.00000
O16 O 0.76048 0.39454 0.26821 1.00000
O17 O 0.99505 0.89143 0.93982 1.00000
O18 O 0.49505 0.60857 0.06018 1.00000
O19 O 0.00495 0.39143 0.56018 1.00000
O20 O 0.50495 0.10857 0.43982 1.00000
