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MnV6Fe5

Alexandria ALEX

Alex-ID: agm006115152 · Space group: Immm (#71)

Basic Information

Formula
MnV6Fe5
Alex-ID
agm006115152
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
142.71
ų
Cell a
4.0704
Å
Cell b
5.7406
Å
Cell c
7.0485
Å
α angle
114.03
°
β angle
106.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnV6Fe5
Mn
1.00 · 8.3%
Fe
5.00 · 41.7%
V
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0231
eV/atom
Formation energy
-0.1443
eV/atom
Corrected total energy
-107.9262
eV
Raw total energy
-107.9262
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.9607
Total magnetisation
3.6798
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Mn5V6Fe V5Fe3 VFe3

Computed at

2023-09-11 07:09:48.913121

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: agm006115152).

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 agm006115152
data_agm006115152
_cell_length_a     4.07035
_cell_length_b     5.74062
_cell_length_c     7.04851
_cell_angle_alpha  114.03148
_cell_angle_beta   106.78385
_cell_angle_gamma  89.99673
_cell_volume       142.70720
_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
  Fe1 Fe 0.66701 0.16701 0.33402 1.00000
  Fe2 Fe 0.33258 0.33257 0.66515 1.00000
  Fe3 Fe 0.00000 0.50000 0.00000 1.00000
  Fe4 Fe 0.66742 0.66743 0.33485 1.00000
  Fe5 Fe 0.33299 0.83299 0.66598 1.00000
  V1 V 0.83399 0.58449 0.66804 1.00000
  V2 V 0.83405 0.08355 0.66804 1.00000
  V3 V 0.49994 0.75099 0.00000 1.00000
  V4 V 0.50006 0.24901 1.00000 1.00000
  V5 V 0.16595 0.91645 0.33196 1.00000
  V6 V 0.16601 0.41551 0.33196 1.00000
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