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Mn2VFe6

Alexandria ALEX

Alex-ID: agm005688229 · Space group: C2/c (#15)

Basic Information

Formula
Mn2VFe6
Alex-ID
agm005688229
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
205.02
ų
Cell a
4.7122
Å
Cell b
7.9797
Å
Cell c
7.9824
Å
α angle
90.13
°
β angle
121.06
°
γ angle
121.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2VFe6
Mn
4.00 · 22.2%
V
2.00 · 11.1%
Fe
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2446
eV/atom
Formation energy
0.1716
eV/atom
Corrected total energy
-153.3780
eV
Raw total energy
-153.3780
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
24.8251
Total magnetisation
14.9363
μB

Additional Information

Prototype ID

AB2C6_2792_spg15

Decomposition

VFe7 Mn MnV

Computed at

2023-07-10 17:46:06.440002

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: agm005688229).

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 agm005688229
data_agm005688229
_cell_length_a     4.71219
_cell_length_b     7.97967
_cell_length_c     7.98238
_cell_angle_alpha  90.12725
_cell_angle_beta   121.06228
_cell_angle_gamma  121.04883
_cell_volume       205.02158
_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 0.33546 0.58204 0.94467 1.00000
  Mn2 Mn 0.16473 0.05543 0.41804 1.00000
  Mn3 Mn 0.66454 0.41796 0.05533 1.00000
  Mn4 Mn 0.83527 0.94457 0.58196 1.00000
  V1 V 0.24988 0.06128 0.93861 1.00000
  V2 V 0.75012 0.93872 0.06139 1.00000
  Fe1 Fe 0.41844 0.65006 0.65625 1.00000
  Fe2 Fe 0.08159 0.34392 0.34981 1.00000
  Fe3 Fe 0.58156 0.34994 0.34375 1.00000
  Fe4 Fe 0.91840 0.65608 0.65019 1.00000
  Fe5 Fe 0.45889 0.66192 0.28313 1.00000
  Fe6 Fe 0.04144 0.71681 0.33810 1.00000
  Fe7 Fe 0.54111 0.33808 0.71687 1.00000
  Fe8 Fe 0.95856 0.28319 0.66190 1.00000
  Fe9 Fe 0.98979 0.71502 0.98411 1.00000
  Fe10 Fe 0.51058 0.01612 0.28515 1.00000
  Fe11 Fe 0.01021 0.28498 0.01589 1.00000
  Fe12 Fe 0.48942 0.98388 0.71485 1.00000
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