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Mn(VFe4)2

Alexandria ALEX

Alex-ID: agm005992181 · Space group: Immm (#71)

Basic Information

Formula
Mn(VFe4)2
Alex-ID
agm005992181
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
132.79
ų
Cell a
3.8976
Å
Cell b
5.9269
Å
Cell c
6.7546
Å
α angle
116.02
°
β angle
106.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(VFe4)2
Mn
1.00 · 9.1%
V
2.00 · 18.2%
Fe
8.00 · 72.7%

Energy & Stability

Energy above hull
0.2329
eV/atom
Formation energy
0.1226
eV/atom
Corrected total energy
-93.7602
eV
Raw total energy
-93.7602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
10.5233
Total magnetisation
10.6748
μB

Additional Information

Prototype ID

AB2C8_743_spg71

Decomposition

VFe7 Mn MnV

Computed at

2023-10-01 16:17:17

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: agm005992181).

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 agm005992181
data_agm005992181
_cell_length_a     3.89763
_cell_length_b     5.92692
_cell_length_c     6.75456
_cell_angle_alpha  116.02274
_cell_angle_beta   106.76925
_cell_angle_gamma  90.00000
_cell_volume       132.79401
_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 0.50000 0.00000 0.00000 1.00000
  V1 V 0.18033 0.68032 0.36065 1.00000
  V2 V 0.81967 0.31968 0.63935 1.00000
  Fe1 Fe 0.65854 0.88966 0.31709 1.00000
  Fe2 Fe 0.34146 0.57257 0.68292 1.00000
  Fe3 Fe 0.15604 0.15604 0.31208 1.00000
  Fe4 Fe 1.00000 0.28339 0.99999 1.00000
  Fe5 Fe 0.84396 0.84396 0.68792 1.00000
  Fe6 Fe 0.65854 0.42743 0.31708 1.00000
  Fe7 Fe 0.34146 0.11034 0.68291 1.00000
  Fe8 Fe 0.00000 0.71661 0.00000 1.00000
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