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Mn(VCr3)2

Alexandria ALEX

Alex-ID: agm005662280 · Space group: C2/m (#12)

Basic Information

Formula
Mn(VCr3)2
Alex-ID
agm005662280
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
106.34
ų
Cell a
2.8704
Å
Cell b
4.7670
Å
Cell c
8.4679
Å
α angle
75.33
°
β angle
80.24
°
γ angle
72.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(VCr3)2
Mn
1.00 · 11.1%
V
2.00 · 22.2%
Cr
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0261
eV/atom
Formation energy
-0.0778
eV/atom
Corrected total energy
-85.8469
eV
Raw total energy
-85.8469
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1916
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_707_spg12

Decomposition

VCr5 Mn5V6Cr MnCr15

Computed at

2023-07-09 19:58:51.647113

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: agm005662280).

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 agm005662280
data_agm005662280
_cell_length_a     2.87043
_cell_length_b     4.76700
_cell_length_c     8.46787
_cell_angle_alpha  75.33105
_cell_angle_beta   80.24187
_cell_angle_gamma  72.47793
_cell_volume       106.34360
_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 0.00000 1.00000
  V1 V 0.33565 0.10788 0.22083 1.00000
  V2 V 0.66435 0.89212 0.77917 1.00000
  Cr1 Cr 0.66683 0.55643 0.10991 1.00000
  Cr2 Cr 0.33317 0.44357 0.89009 1.00000
  Cr3 Cr 0.33485 0.77666 0.55364 1.00000
  Cr4 Cr 0.00222 0.66163 0.33392 1.00000
  Cr5 Cr 0.99778 0.33837 0.66608 1.00000
  Cr6 Cr 0.66515 0.22334 0.44636 1.00000
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