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HEAS Data Platform · Materials Science Database

Mn7VCr12

Alexandria ALEX

Alex-ID: agm067541277 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Mn7VCr12
Alex-ID
agm067541277
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
227.48
ų
Cell a
4.8903
Å
Cell b
6.1886
Å
Cell c
8.3802
Å
α angle
105.65
°
β angle
106.84
°
γ angle
97.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn7VCr12
Mn
7.00 · 35.0%
V
1.00 · 5.0%
Cr
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0582
eV/atom
Formation energy
0.0215
eV/atom
Corrected total energy
-188.3564
eV
Raw total energy
-188.3564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
22.6848
Total magnetisation
1.6896
μB

Additional Information

Prototype ID

AB7C12_412_spg2

Decomposition

Mn6V5Cr Mn MnCr15

Computed at

2024-08-15 05:35:56.519404

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: agm067541277).

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 agm067541277
data_agm067541277
_cell_length_a     4.89030
_cell_length_b     6.18860
_cell_length_c     8.38018
_cell_angle_alpha  105.64521
_cell_angle_beta   106.84240
_cell_angle_gamma  97.69191
_cell_volume       227.47923
_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 0.10207 0.20385 0.29889 1.00000
  Mn2 Mn 0.45784 0.40615 0.60902 1.00000
  Mn3 Mn 0.14950 0.79179 0.19737 1.00000
  Mn4 Mn 0.50000 0.00000 0.50000 1.00000
  Mn5 Mn 0.85050 0.20821 0.80263 1.00000
  Mn6 Mn 0.54216 0.59385 0.39098 1.00000
  Mn7 Mn 0.89793 0.79615 0.70111 1.00000
  V1 V 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.75168 0.99885 0.00037 1.00000
  Cr2 Cr 0.79951 0.59996 0.90038 1.00000
  Cr3 Cr 0.59343 0.19796 0.30131 1.00000
  Cr4 Cr 0.94446 0.40112 0.59507 1.00000
  Cr5 Cr 0.29929 0.60076 0.90000 1.00000
  Cr6 Cr 0.65292 0.80266 0.20087 1.00000
  Cr7 Cr 0.34708 0.19734 0.79913 1.00000
  Cr8 Cr 0.70071 0.39924 0.10000 1.00000
  Cr9 Cr 0.05554 0.59888 0.40493 1.00000
  Cr10 Cr 0.40657 0.80204 0.69869 1.00000
  Cr11 Cr 0.20049 0.40004 0.09962 1.00000
  Cr12 Cr 0.24832 0.00115 0.99963 1.00000
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