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Mn(VFe)2

Alexandria ALEX

Alex-ID: agm005865663 · Space group: Cmmm (#65)

Basic Information

Formula
Mn(VFe)2
Alex-ID
agm005865663
Elements
3
Sites
5
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
61.09
ų
Cell a
2.8674
Å
Cell b
2.9049
Å
Cell c
7.4771
Å
α angle
78.80
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(VFe)2
Mn
1.00 · 20.0%
V
2.00 · 40.0%
Fe
2.00 · 40.0%

Energy & Stability

Energy above hull
0.2269
eV/atom
Formation energy
0.0360
eV/atom
Corrected total energy
-44.1519
eV
Raw total energy
-44.1519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
4.6885
Total magnetisation
2.2203
μB

Additional Information

Prototype ID

AB2C2_1340_spg65

Decomposition

Mn5V6Fe V5Fe3 VFe3

Computed at

2023-08-04 12:24:36.959803

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: agm005865663).

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 agm005865663
data_agm005865663
_cell_length_a     2.86737
_cell_length_b     2.90493
_cell_length_c     7.47709
_cell_angle_alpha  78.79875
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       61.09416
_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 0.00000 0.00000 0.00000 1.00000
  V1 V 0.50000 0.40017 0.19966 1.00000
  V2 V 0.50000 0.59983 0.80034 1.00000
  Fe1 Fe 0.00000 0.18730 0.62539 1.00000
  Fe2 Fe 0.00000 0.81270 0.37461 1.00000
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