MgV3(FeO4)2
Alexandria ALEXAlex-ID: agm071483897 · Space group: P4_332 (#212)
Basic Information
Formula
MgV3(FeO4)2
Alex-ID
agm071483897
Elements
4
Sites
56
Space group
P4_332 (#212)
Crystal system
cubic
Volume
628.81
ų
Cell a
8.5672
Å
Cell b
8.5672
Å
Cell c
8.5672
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
MgV3(FeO4)2
Mg
4.00 · 7.1%
V
12.00 · 21.4%
Fe
8.00 · 14.3%
O
32.00 · 57.1%
Energy & Stability
Energy above hull
0.0758
eV/atom
Formation energy
-2.3008
eV/atom
Corrected total energy
-471.0092
eV
Raw total energy
-406.4879
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.9755
Total magnetisation
59.9999
μB
Additional Information
Prototype ID
AB2C3D8_2_spg212
Decomposition
MgVO3 V2FeO4 FeO
Computed at
2024-09-10 09:52:32.681369
Citation
Alexandria website
https://alexandria.icams.rub.de/
Attribution
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071483897).
Reference
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
BibTeX
@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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm071483897
data_agm071483897
_cell_length_a 8.56724
_cell_length_b 8.56724
_cell_length_c 8.56724
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 628.81452
_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 0.87500 0.62500 0.37500 1.00000
Mg2 Mg 0.62500 0.37500 0.87500 1.00000
Mg3 Mg 0.37500 0.87500 0.62500 1.00000
Mg4 Mg 0.12500 0.12500 0.12500 1.00000
V1 V 0.37647 0.62500 0.87353 1.00000
V2 V 0.87500 0.12647 0.87647 1.00000
V3 V 0.37500 0.37353 0.12353 1.00000
V4 V 0.87647 0.87500 0.12647 1.00000
V5 V 0.62647 0.62353 0.12500 1.00000
V6 V 0.62353 0.12500 0.62647 1.00000
V7 V 0.12647 0.87647 0.87500 1.00000
V8 V 0.12353 0.37500 0.37353 1.00000
V9 V 0.62500 0.87353 0.37647 1.00000
V10 V 0.12500 0.62647 0.62353 1.00000
V11 V 0.87353 0.37647 0.62500 1.00000
V12 V 0.37353 0.12353 0.37500 1.00000
Fe1 Fe 0.49883 0.00117 0.99883 1.00000
Fe2 Fe 0.24883 0.75117 0.25117 1.00000
Fe3 Fe 0.75117 0.25117 0.24883 1.00000
Fe4 Fe 0.50117 0.50117 0.50117 1.00000
Fe5 Fe 0.00117 0.99883 0.49883 1.00000
Fe6 Fe 0.25117 0.24883 0.75117 1.00000
Fe7 Fe 0.99883 0.49883 0.00117 1.00000
Fe8 Fe 0.74883 0.74883 0.74883 1.00000
O1 O 0.61758 0.38659 0.11984 1.00000
O2 O 0.11341 0.88016 0.11758 1.00000
O3 O 0.63659 0.36758 0.63016 1.00000
O4 O 0.38659 0.11984 0.61758 1.00000
O5 O 0.36758 0.63016 0.63659 1.00000
O6 O 0.61341 0.61984 0.88242 1.00000
O7 O 0.36984 0.13659 0.13242 1.00000
O8 O 0.61984 0.88242 0.61341 1.00000
O9 O 0.63417 0.86583 0.13417 1.00000
O10 O 0.13659 0.13242 0.36984 1.00000
O11 O 0.88417 0.88417 0.88417 1.00000
O12 O 0.38417 0.61583 0.11583 1.00000
O13 O 0.86583 0.13417 0.63417 1.00000
O14 O 0.88016 0.11758 0.11341 1.00000
O15 O 0.38242 0.88659 0.38016 1.00000
O16 O 0.11984 0.61758 0.38659 1.00000
O17 O 0.13242 0.36984 0.13659 1.00000
O18 O 0.11583 0.38417 0.61583 1.00000
O19 O 0.61583 0.11583 0.38417 1.00000
O20 O 0.36341 0.86758 0.86984 1.00000
O21 O 0.11758 0.11341 0.88016 1.00000
O22 O 0.38016 0.38242 0.88659 1.00000
O23 O 0.13417 0.63417 0.86583 1.00000
O24 O 0.36583 0.36583 0.36583 1.00000
O25 O 0.63242 0.13016 0.86341 1.00000
O26 O 0.88659 0.38016 0.38242 1.00000
O27 O 0.86758 0.86984 0.36341 1.00000
O28 O 0.86984 0.36341 0.86758 1.00000
O29 O 0.13016 0.86341 0.63242 1.00000
O30 O 0.63016 0.63659 0.36758 1.00000
O31 O 0.86341 0.63242 0.13016 1.00000
O32 O 0.88242 0.61341 0.61984 1.00000
