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Mn5V6Mo

Alexandria ALEX

Alex-ID: agm006113376 · Space group: Immm (#71)

Basic Information

Formula
Mn5V6Mo
Alex-ID
agm006113376
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
148.15
ų
Cell a
4.1130
Å
Cell b
5.8304
Å
Cell c
7.1343
Å
α angle
114.12
°
β angle
106.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn5V6Mo
Mo
1.00 · 8.3%
Mn
5.00 · 41.7%
V
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0171
eV/atom
Formation energy
-0.2244
eV/atom
Corrected total energy
-114.0839
eV
Raw total energy
-114.0839
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.9785
Total magnetisation
-0.0036
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

VMo3 MnV Mn3V4

Computed at

2023-09-11 06:19:10.990381

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: agm006113376).

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 agm006113376
data_agm006113376
_cell_length_a     4.11302
_cell_length_b     5.83035
_cell_length_c     7.13428
_cell_angle_alpha  114.11878
_cell_angle_beta   106.75489
_cell_angle_gamma  89.99714
_cell_volume       148.15487
_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
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.67030 0.17030 0.34061 1.00000
  Mn2 Mn 0.33339 0.33339 0.66679 1.00000
  Mn3 Mn 0.00000 0.50000 0.00000 1.00000
  Mn4 Mn 0.66661 0.66661 0.33321 1.00000
  Mn5 Mn 0.32970 0.82970 0.65939 1.00000
  V1 V 0.83058 0.57731 0.66116 1.00000
  V2 V 0.83058 0.08386 0.66116 1.00000
  V3 V 0.50000 0.74304 0.00000 1.00000
  V4 V 0.50000 0.25696 1.00000 1.00000
  V5 V 0.16942 0.91614 0.33884 1.00000
  V6 V 0.16942 0.42269 0.33884 1.00000
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