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MnV3Fe2

Alexandria ALEX

Alex-ID: agm012054473 · Space group: Imma (#74)

Basic Information

Formula
MnV3Fe2
Alex-ID
agm012054473
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
142.35
ų
Cell a
7.0416
Å
Cell b
7.0416
Å
Cell c
7.0416
Å
α angle
146.37
°
β angle
132.03
°
γ angle
59.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnV3Fe2
Mn
2.00 · 16.7%
V
6.00 · 50.0%
Fe
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0206
eV/atom
Formation energy
-0.1685
eV/atom
Corrected total energy
-108.9239
eV
Raw total energy
-108.9239
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
12.8788
Total magnetisation
3.0159
μB

Additional Information

Prototype ID

AB2C3_128_spg9

Decomposition

Mn5V6Fe V5Fe3 VFe3

Computed at

2025-04-15 10:53:26

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: agm012054473).

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 agm012054473
data_agm012054473
_cell_length_a     7.04164
_cell_length_b     7.04164
_cell_length_c     7.04164
_cell_angle_alpha  146.36671
_cell_angle_beta   132.02736
_cell_angle_gamma  59.86196
_cell_volume       142.34967
_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
  Mn1 Mn 0.41621 0.66621 0.75000 1.00000
  Mn2 Mn 0.58379 0.33379 0.25000 1.00000
  V1 V 0.33446 0.83270 0.50176 1.00000
  V2 V 0.16907 0.16730 0.00176 1.00000
  V3 V 0.00000 0.50000 0.50000 1.00000
  V4 V 0.66554 0.16730 0.49824 1.00000
  V5 V 0.50000 0.50000 0.00000 1.00000
  V6 V 0.83093 0.83270 0.99824 1.00000
  Fe1 Fe 0.08372 0.33372 0.75000 1.00000
  Fe2 Fe 0.74995 0.99995 0.75000 1.00000
  Fe3 Fe 0.91628 0.66628 0.25000 1.00000
  Fe4 Fe 0.25005 0.00005 0.25000 1.00000
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