SrMgV2FeO8
Alexandria ALEXAlex-ID: agm010925526 · Space group: Iba2 (#45)
Basic Information
Formula
SrMgV2FeO8
Alex-ID
agm010925526
Elements
5
Sites
52
Space group
Iba2 (#45)
Crystal system
orthorhombic
Volume
674.90
ų
Cell a
9.8460
Å
Cell b
9.8460
Å
Cell c
9.8460
Å
α angle
128.18
°
β angle
100.89
°
γ angle
101.13
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
SrMgV2FeO8
Sr
4.00 · 7.7%
Mg
4.00 · 7.7%
V
8.00 · 15.4%
Fe
4.00 · 7.7%
O
32.00 · 61.5%
Energy & Stability
Energy above hull
0.0079
eV/atom
Formation energy
-2.6441
eV/atom
Corrected total energy
-416.0929
eV
Raw total energy
-369.2317
eV
Electronic Structure
Indirect band gap
2.2448
eV
Direct band gap
2.2448
eV
DOS at Fermi level
0.0000
Total magnetisation
16.0000
μB
Additional Information
Prototype ID
ABCD2E8_3_spg45
Decomposition
MgVO3 Fe2O3 Sr2V2O7
Computed at
2025-02-21 22:34:32
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: agm010925526).
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 agm010925526
data_agm010925526
_cell_length_a 9.84602
_cell_length_b 9.84602
_cell_length_c 9.84602
_cell_angle_alpha 128.17838
_cell_angle_beta 100.88536
_cell_angle_gamma 101.13045
_cell_volume 674.90484
_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 0.62000 0.24730 0.12619 1.00000
Sr2 Sr 0.62111 0.74730 0.62730 1.00000
Sr3 Sr 0.12000 0.99381 0.37270 1.00000
Sr4 Sr 0.12111 0.49381 0.87381 1.00000
Mg1 Mg 0.12469 0.41611 0.45625 1.00000
Mg2 Mg 0.45986 0.91611 0.29142 1.00000
Mg3 Mg 0.62469 0.16844 0.70858 1.00000
Mg4 Mg 0.95986 0.66844 0.54375 1.00000
V1 V 0.95378 0.95378 0.00000 1.00000
V2 V 0.45378 0.45378 0.00000 1.00000
V3 V 0.29550 0.79550 0.50000 1.00000
V4 V 0.79550 0.29550 0.50000 1.00000
V5 V 0.79419 0.87779 0.42555 1.00000
V6 V 0.29419 0.86863 0.91639 1.00000
V7 V 0.45224 0.36863 0.57445 1.00000
V8 V 0.95224 0.37779 0.08361 1.00000
Fe1 Fe 0.12449 0.08173 0.79465 1.00000
Fe2 Fe 0.78708 0.58173 0.95724 1.00000
Fe3 Fe 0.62449 0.82984 0.04276 1.00000
Fe4 Fe 0.28708 0.32984 0.20535 1.00000
O1 O 0.77874 0.96168 0.99437 1.00000
O2 O 0.46731 0.46168 0.18294 1.00000
O3 O 0.27874 0.28436 0.81706 1.00000
O4 O 0.96731 0.78436 0.00563 1.00000
O5 O 0.46918 0.96761 0.68153 1.00000
O6 O 0.78607 0.46761 0.49843 1.00000
O7 O 0.96918 0.28764 0.50157 1.00000
O8 O 0.28607 0.78764 0.31847 1.00000
O9 O 0.78552 0.69826 0.42159 1.00000
O10 O 0.46810 0.87340 0.90539 1.00000
O11 O 0.28552 0.86393 0.08726 1.00000
O12 O 0.96810 0.06270 0.59470 1.00000
O13 O 0.46800 0.37340 0.40530 1.00000
O14 O 0.77667 0.19826 0.91274 1.00000
O15 O 0.96800 0.56271 0.09461 1.00000
O16 O 0.27667 0.36393 0.57841 1.00000
O17 O 0.96061 0.89549 0.79329 1.00000
O18 O 0.60220 0.39549 0.93487 1.00000
O19 O 0.46061 0.66732 0.06513 1.00000
O20 O 0.10220 0.16732 0.20671 1.00000
O21 O 0.29136 0.58291 0.43832 1.00000
O22 O 0.64458 0.08291 0.29154 1.00000
O23 O 0.79136 0.35304 0.70846 1.00000
O24 O 0.14458 0.85304 0.56168 1.00000
O25 O 0.64323 0.94009 0.47862 1.00000
O26 O 0.29187 0.07957 0.97980 1.00000
O27 O 0.14323 0.66461 0.70314 1.00000
O28 O 0.79187 0.81207 0.21230 1.00000
O29 O 0.59977 0.57957 0.78770 1.00000
O30 O 0.96147 0.44009 0.29686 1.00000
O31 O 0.09977 0.31207 0.02020 1.00000
O32 O 0.46147 0.16461 0.52138 1.00000
