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MnVNi4

Alexandria ALEX

Alex-ID: agm005752730 · Space group: C2/m (#12)

Basic Information

Formula
MnVNi4
Alex-ID
agm005752730
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
67.98
ų
Cell a
4.3784
Å
Cell b
4.3784
Å
Cell c
4.3508
Å
α angle
80.36
°
β angle
80.36
°
γ angle
120.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnVNi4
Mn
1.00 · 16.7%
V
1.00 · 16.7%
Ni
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0465
eV/atom
Formation energy
-0.1534
eV/atom
Corrected total energy
-42.3441
eV
Raw total energy
-42.3441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
6.0826
Total magnetisation
1.9639
μB

Additional Information

Prototype ID

ABC4_3060_spg12

Decomposition

Mn3Ni5 VNi3 MnV

Computed at

2023-07-31 14:36:00.763142

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: agm005752730).

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 agm005752730
data_agm005752730
_cell_length_a     4.37842
_cell_length_b     4.37843
_cell_length_c     4.35083
_cell_angle_alpha  80.35919
_cell_angle_beta   80.36075
_cell_angle_gamma  120.10456
_cell_volume       67.97641
_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 0.49817 0.00268 0.00132 1.00000
  V1 V 0.99808 0.50274 0.50130 1.00000
  Ni1 Ni 0.33112 0.16975 0.50131 1.00000
  Ni2 Ni 0.66505 0.83575 0.50128 1.00000
  Ni3 Ni 0.82991 0.67100 0.00129 1.00000
  Ni4 Ni 0.16650 0.33436 0.00129 1.00000
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