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Mn2VCr3

Alexandria ALEX

Alex-ID: agm013892151 · Space group: Cmmm (#65)

Basic Information

Formula
Mn2VCr3
Alex-ID
agm013892151
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
140.57
ų
Cell a
6.4018
Å
Cell b
6.4018
Å
Cell c
5.7210
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2VCr3
Mn
4.00 · 33.3%
V
2.00 · 16.7%
Cr
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0786
eV/atom
Formation energy
-0.0175
eV/atom
Corrected total energy
-112.8659
eV
Raw total energy
-112.8659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0223
eV
DOS at Fermi level
10.2424
Total magnetisation
-0.2142
μB

Additional Information

Prototype ID

AB2C3_2157_spg65

Decomposition

Mn6V5Cr Mn MnCr15

Computed at

2025-04-14 14:15:03

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: agm013892151).

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 agm013892151
data_agm013892151
_cell_length_a     6.40181
_cell_length_b     6.40181
_cell_length_c     5.72104
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.16485
_cell_volume       140.56621
_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 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.50000 0.50000 0.50000 1.00000
  Mn3 Mn 0.83443 0.16557 0.50000 1.00000
  Mn4 Mn 0.16557 0.83443 0.50000 1.00000
  V1 V 0.83478 0.16522 0.00000 1.00000
  V2 V 0.16522 0.83478 0.00000 1.00000
  Cr1 Cr 0.33369 0.66631 0.74878 1.00000
  Cr2 Cr 0.00000 0.00000 0.25020 1.00000
  Cr3 Cr 0.66631 0.33369 0.25122 1.00000
  Cr4 Cr 0.33369 0.66631 0.25122 1.00000
  Cr5 Cr 0.66631 0.33369 0.74878 1.00000
  Cr6 Cr 0.00000 0.00000 0.74980 1.00000
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