MgV3O7
Alexandria ALEXAlex-ID: agm003276019 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C7_28_spg62
VO2 MgVO3
2023-03-03 21:19:39.287608
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003276019).
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 agm003276019
data_agm003276019
_cell_length_a 5.37361
_cell_length_b 10.19736
_cell_length_c 10.25175
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 561.76158
_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 0.86874 0.06941 0.25000 1.00000
Mg2 Mg 0.36874 0.43059 0.75000 1.00000
Mg3 Mg 0.13126 0.93059 0.75000 1.00000
Mg4 Mg 0.63126 0.56941 0.25000 1.00000
V1 V 0.21898 0.68412 0.97150 1.00000
V2 V 0.71898 0.81588 0.02850 1.00000
V3 V 0.78102 0.31588 0.47150 1.00000
V4 V 0.28102 0.18412 0.52850 1.00000
V5 V 0.20923 0.78207 0.25000 1.00000
V6 V 0.70923 0.71793 0.75000 1.00000
V7 V 0.79077 0.21793 0.75000 1.00000
V8 V 0.29077 0.28207 0.25000 1.00000
V9 V 0.71898 0.81588 0.47150 1.00000
V10 V 0.21898 0.68412 0.52850 1.00000
V11 V 0.28102 0.18412 0.97150 1.00000
V12 V 0.78102 0.31588 0.02850 1.00000
O1 O 0.54239 0.28968 0.87877 1.00000
O2 O 0.04239 0.21032 0.12123 1.00000
O3 O 0.45761 0.71032 0.37877 1.00000
O4 O 0.95761 0.78968 0.62123 1.00000
O5 O 0.45761 0.71032 0.12123 1.00000
O6 O 0.95761 0.78968 0.87877 1.00000
O7 O 0.54239 0.28968 0.62123 1.00000
O8 O 0.04239 0.21032 0.37877 1.00000
O9 O 0.01810 0.28363 0.88367 1.00000
O10 O 0.51810 0.21637 0.11633 1.00000
O11 O 0.98190 0.71637 0.38367 1.00000
O12 O 0.48190 0.78363 0.61633 1.00000
O13 O 0.98190 0.71637 0.11633 1.00000
O14 O 0.48190 0.78363 0.88367 1.00000
O15 O 0.01810 0.28363 0.61633 1.00000
O16 O 0.51810 0.21637 0.38367 1.00000
O17 O 0.31306 0.44545 0.25000 1.00000
O18 O 0.81306 0.05455 0.75000 1.00000
O19 O 0.68694 0.55455 0.75000 1.00000
O20 O 0.18694 0.94545 0.25000 1.00000
O21 O 0.27108 0.03532 0.59588 1.00000
O22 O 0.77108 0.46468 0.40412 1.00000
O23 O 0.72892 0.96468 0.09588 1.00000
O24 O 0.22892 0.53532 0.90412 1.00000
O25 O 0.72892 0.96468 0.40412 1.00000
O26 O 0.22892 0.53532 0.59588 1.00000
O27 O 0.27108 0.03532 0.90412 1.00000
O28 O 0.77108 0.46468 0.09588 1.00000
