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Mn(V4Cr)2

Alexandria ALEX

Alex-ID: agm005952425 · Space group: C2/m (#12)

Basic Information

Formula
Mn(V4Cr)2
Alex-ID
agm005952425
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
140.24
ų
Cell a
4.1703
Å
Cell b
4.8754
Å
Cell c
7.2065
Å
α angle
90.79
°
β angle
106.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(V4Cr)2
Mn
1.00 · 9.1%
V
8.00 · 72.7%
Cr
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0012
eV/atom
Formation energy
-0.1005
eV/atom
Corrected total energy
-102.4709
eV
Raw total energy
-102.4709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8863
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_296_spg12

Decomposition

MnV4Cr V5Cr2 V

Computed at

2023-10-01 16:49:43

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: agm005952425).

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 agm005952425
data_agm005952425
_cell_length_a     4.17032
_cell_length_b     4.87539
_cell_length_c     7.20649
_cell_angle_alpha  90.79414
_cell_angle_beta   106.81871
_cell_angle_gamma  90.00000
_cell_volume       140.23940
_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 0.00000 0.00000 1.00000
  V1 V 0.41036 0.56024 0.82071 1.00000
  V2 V 0.68017 0.91282 0.36034 1.00000
  V3 V 0.77588 0.37418 0.55176 1.00000
  V4 V 0.04340 0.73776 0.08680 1.00000
  V5 V 0.22412 0.62582 0.44824 1.00000
  V6 V 0.31983 0.08718 0.63966 1.00000
  V7 V 0.58964 0.43976 0.17929 1.00000
  V8 V 0.95660 0.26224 0.91320 1.00000
  Cr1 Cr 0.86352 0.81718 0.72704 1.00000
  Cr2 Cr 0.13648 0.18282 0.27296 1.00000
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