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Mn3V

Alexandria ALEX

Alex-ID: agm010140322 · Space group: R-3m (#166)

Basic Information

Formula
Mn3V
Alex-ID
agm010140322
Elements
2
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
139.53
ų
Cell a
6.9790
Å
Cell b
6.9790
Å
Cell c
6.9790
Å
α angle
42.33
°
β angle
42.33
°
γ angle
42.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3V
Mn
9.00 · 75.0%
V
3.00 · 25.0%

Energy & Stability

Energy above hull
0.2392
eV/atom
Formation energy
0.1126
eV/atom
Corrected total energy
-108.5308
eV
Raw total energy
-108.5307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
19.5286
Total magnetisation
-0.3748
μB

Additional Information

Prototype ID

AB3_1727_spg155

Decomposition

MnV Mn

Computed at

2024-08-15 02:37:57.358782

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: agm010140322).

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 agm010140322
data_agm010140322
_cell_length_a     6.97903
_cell_length_b     6.97903
_cell_length_c     6.97903
_cell_angle_alpha  42.32981
_cell_angle_beta   42.32981
_cell_angle_gamma  42.32981
_cell_volume       139.52695
_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 0.72132 0.22508 0.72132 1.00000
  Mn2 Mn 0.22508 0.72132 0.72132 1.00000
  Mn3 Mn 0.72132 0.72132 0.22508 1.00000
  Mn4 Mn 0.50000 0.50000 0.00000 1.00000
  Mn5 Mn 0.00000 0.50000 0.50000 1.00000
  Mn6 Mn 0.50000 0.00000 0.50000 1.00000
  Mn7 Mn 0.27868 0.27868 0.77492 1.00000
  Mn8 Mn 0.77492 0.27868 0.27868 1.00000
  Mn9 Mn 0.27868 0.77492 0.27868 1.00000
  V1 V 0.77832 0.77832 0.77832 1.00000
  V2 V 0.22168 0.22168 0.22168 1.00000
  V3 V 0.00000 0.00000 0.00000 1.00000
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