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MnV5

Alexandria ALEX

Alex-ID: agm008199818 · Space group: C2/m (#12)

Basic Information

Formula
MnV5
Alex-ID
agm008199818
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
77.25
ų
Cell a
4.9104
Å
Cell b
4.9104
Å
Cell c
5.0783
Å
α angle
59.17
°
β angle
120.83
°
γ angle
130.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnV5
Mn
1.00 · 16.7%
V
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
-0.1069
eV/atom
Corrected total energy
-55.4042
eV
Raw total energy
-55.4042
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
7.4482
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB5_208_spg12

Decomposition

MnV4 V

Computed at

2025-04-14 00:31:58

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: agm008199818).

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 agm008199818
data_agm008199818
_cell_length_a     4.91043
_cell_length_b     4.91043
_cell_length_c     5.07833
_cell_angle_alpha  59.16629
_cell_angle_beta   120.83371
_cell_angle_gamma  130.11077
_cell_volume       77.25189
_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 0.50000 1.00000
  V1 V 0.34006 0.65994 0.50285 1.00000
  V2 V 0.65994 0.34006 0.49715 1.00000
  V3 V 0.67334 0.32666 0.01194 1.00000
  V4 V 0.00000 0.00000 0.00000 1.00000
  V5 V 0.32666 0.67334 0.98806 1.00000
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