MgVHPbO5
Alexandria ALEXAlex-ID: agm006339995 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCDE5_1_spg19
MgVHPbO5
2024-09-13 20:25:51.456263
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006339995).
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 agm006339995
data_agm006339995
_cell_length_a 6.19944
_cell_length_b 7.68118
_cell_length_c 9.45244
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 450.11614
_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
Mg1 Mg 0.50000 0.00000 0.00000 1.00000
Mg2 Mg 0.00000 0.50000 0.50000 1.00000
Mg3 Mg 0.00000 0.00000 0.00000 1.00000
Mg4 Mg 0.50000 0.50000 0.50000 1.00000
V1 V 0.25000 0.36313 0.18869 1.00000
V2 V 0.25000 0.86313 0.31131 1.00000
V3 V 0.75000 0.63687 0.81131 1.00000
V4 V 0.75000 0.13687 0.68869 1.00000
H1 H 0.75000 0.26241 0.02178 1.00000
H2 H 0.75000 0.76241 0.47822 1.00000
H3 H 0.25000 0.73759 0.97822 1.00000
H4 H 0.25000 0.23759 0.52178 1.00000
Pb1 Pb 0.75000 0.13139 0.32159 1.00000
Pb2 Pb 0.75000 0.63139 0.17841 1.00000
Pb3 Pb 0.25000 0.86861 0.67841 1.00000
Pb4 Pb 0.25000 0.36861 0.82159 1.00000
O1 O 0.25000 0.18148 0.07246 1.00000
O2 O 0.25000 0.68148 0.42754 1.00000
O3 O 0.75000 0.81852 0.92754 1.00000
O4 O 0.75000 0.31852 0.57246 1.00000
O5 O 0.25000 0.54005 0.08088 1.00000
O6 O 0.25000 0.04005 0.41912 1.00000
O7 O 0.75000 0.45995 0.91912 1.00000
O8 O 0.75000 0.95995 0.58088 1.00000
O9 O 0.48719 0.37574 0.29383 1.00000
O10 O 0.01281 0.87574 0.20617 1.00000
O11 O 0.98719 0.62426 0.70617 1.00000
O12 O 0.51281 0.12426 0.79383 1.00000
O13 O 0.51281 0.62426 0.70617 1.00000
O14 O 0.98719 0.12426 0.79383 1.00000
O15 O 0.01281 0.37574 0.29383 1.00000
O16 O 0.48719 0.87574 0.20617 1.00000
O17 O 0.75000 0.14684 0.06807 1.00000
O18 O 0.75000 0.64684 0.43193 1.00000
O19 O 0.25000 0.85316 0.93193 1.00000
O20 O 0.25000 0.35316 0.56807 1.00000
