V14Fe5O32
Alexandria ALEXAlex-ID: agm006229730 · Space group: P1 (#1)
Basic Information
Formula
V14Fe5O32
Alex-ID
agm006229730
Elements
3
Sites
51
Space group
P1 (#1)
Crystal system
triclinic
Volume
579.17
ų
Cell a
5.9065
Å
Cell b
5.9529
Å
Cell c
18.9629
Å
α angle
90.37
°
β angle
90.02
°
γ angle
119.69
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
V14Fe5O32
V
14.00 · 27.5%
Fe
5.00 · 9.8%
O
32.00 · 62.7%
Energy & Stability
Energy above hull
0.1089
eV/atom
Formation energy
-2.2272
eV/atom
Corrected total energy
-442.2241
eV
Raw total energy
-382.5378
eV
Electronic Structure
Indirect band gap
0.8532
eV
Direct band gap
0.8802
eV
DOS at Fermi level
-0.0769
Total magnetisation
6.0162
μB
Additional Information
Prototype ID
A5B14C32_0_spg1
Decomposition
V2FeO4 V2Fe2O7 V3O5
Computed at
2024-10-25 02:42:01
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: agm006229730).
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 agm006229730
data_agm006229730
_cell_length_a 5.90646
_cell_length_b 5.95290
_cell_length_c 18.96292
_cell_angle_alpha 90.37346
_cell_angle_beta 90.02368
_cell_angle_gamma 119.69434
_cell_volume 579.17316
_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
V1 V 0.83627 0.16679 0.81473 1.00000
V2 V 0.66957 0.33844 0.17820 1.00000
V3 V 0.82617 0.68450 0.32719 1.00000
V4 V 0.82305 0.66145 0.81704 1.00000
V5 V 0.31667 0.15492 0.31326 1.00000
V6 V 0.30251 0.14553 0.81450 1.00000
V7 V 0.67991 0.84350 0.07054 1.00000
V8 V 0.67329 0.83242 0.56132 1.00000
V9 V 0.16203 0.33027 0.06977 1.00000
V10 V 0.32330 0.67662 0.23217 1.00000
V11 V 0.15550 0.31353 0.56864 1.00000
V12 V 0.31269 0.63441 0.42359 1.00000
V13 V 0.16737 0.84194 0.07189 1.00000
V14 V 0.15455 0.83130 0.56793 1.00000
Fe1 Fe 0.66879 0.33442 0.67744 1.00000
Fe2 Fe 0.65858 0.31800 0.47002 1.00000
Fe3 Fe 0.66309 0.33396 0.97874 1.00000
Fe4 Fe 0.33547 0.66785 0.72401 1.00000
Fe5 Fe 0.33936 0.66863 0.92837 1.00000
O1 O 0.83190 0.17527 0.12223 1.00000
O2 O 0.85248 0.18047 0.61529 1.00000
O3 O 0.98401 0.52207 0.24580 1.00000
O4 O 0.96811 0.49399 0.75640 1.00000
O5 O 0.65127 0.33922 0.37110 1.00000
O6 O 0.65497 0.33304 0.87074 1.00000
O7 O 0.01351 0.00237 0.51082 1.00000
O8 O 0.99668 0.01269 0.01610 1.00000
O9 O 0.02119 0.00632 0.26992 1.00000
O10 O 0.01496 0.99457 0.75898 1.00000
O11 O 0.81973 0.67513 0.12153 1.00000
O12 O 0.85537 0.66851 0.61559 1.00000
O13 O 0.49067 0.02022 0.24556 1.00000
O14 O 0.51313 0.03976 0.75449 1.00000
O15 O 0.51354 0.49026 0.25363 1.00000
O16 O 0.50738 0.46660 0.75459 1.00000
O17 O 0.34236 0.16484 0.61215 1.00000
O18 O 0.33580 0.19159 0.12134 1.00000
O19 O 0.65058 0.79574 0.37436 1.00000
O20 O 0.67955 0.82534 0.86438 1.00000
O21 O 0.48290 0.52534 0.00769 1.00000
O22 O 0.47820 0.50395 0.50033 1.00000
O23 O 0.49220 0.96699 0.01263 1.00000
O24 O 0.47752 0.95593 0.49713 1.00000
O25 O 0.33754 0.66777 0.13183 1.00000
O26 O 0.20230 0.35598 0.37566 1.00000
O27 O 0.18060 0.32329 0.86537 1.00000
O28 O 0.33606 0.66386 0.61781 1.00000
O29 O 0.03727 0.51335 0.01212 1.00000
O30 O 0.02624 0.50846 0.49848 1.00000
O31 O 0.17166 0.82231 0.36934 1.00000
O32 O 0.17892 0.84892 0.86618 1.00000
