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VCrFeO4

Alexandria ALEX

Alex-ID: agm064503565 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
VCrFeO4
Alex-ID
agm064503565
Elements
4
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
159.08
ų
Cell a
6.0409
Å
Cell b
6.0409
Å
Cell c
6.0409
Å
α angle
118.34
°
β angle
118.80
°
γ angle
92.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VCrFeO4
V
2.00 · 14.3%
Cr
2.00 · 14.3%
Fe
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0120
eV/atom
Formation energy
-2.2468
eV/atom
Corrected total energy
-125.5301
eV
Raw total energy
-107.0558
eV

Electronic Structure

Indirect band gap
1.3662
eV
Direct band gap
1.6295
eV
DOS at Fermi level
0.0000
Total magnetisation
18.0000
μB

Additional Information

Prototype ID

ABCD4_1405_spg74

Decomposition

V2FeO4 Cr2FeO4

Computed at

2024-09-13 12:49:30.301522

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: agm064503565).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm064503565
data_agm064503565
_cell_length_a     6.04085
_cell_length_b     6.04085
_cell_length_c     6.04085
_cell_angle_alpha  118.34050
_cell_angle_beta   118.80138
_cell_angle_gamma  92.49401
_cell_volume       159.07689
_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 0.50000 0.00000 0.00000 1.00000
  V2 V 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.00000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 0.12297 0.87297 0.25000 1.00000
  Fe2 Fe 0.87703 0.12703 0.75000 1.00000
  O1 O 0.25685 0.28759 0.53075 1.00000
  O2 O 0.74315 0.27390 0.03075 1.00000
  O3 O 0.25685 0.72610 0.96925 1.00000
  O4 O 0.74315 0.71241 0.46925 1.00000
  O5 O 0.71465 0.74224 0.97241 1.00000
  O6 O 0.26983 0.74224 0.52759 1.00000
  O7 O 0.73017 0.25776 0.47241 1.00000
  O8 O 0.28535 0.25776 0.02759 1.00000
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