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Mn5V6Co

Alexandria ALEX

Alex-ID: agm006115086 · Space group: Immm (#71)

Basic Information

Formula
Mn5V6Co
Alex-ID
agm006115086
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
142.80
ų
Cell a
4.0780
Å
Cell b
5.7578
Å
Cell c
7.0307
Å
α angle
114.17
°
β angle
106.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn5V6Co
Mn
5.00 · 41.7%
Co
1.00 · 8.3%
V
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0118
eV/atom
Formation energy
-0.2343
eV/atom
Corrected total energy
-110.4953
eV
Raw total energy
-110.4953
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
6.9316
Total magnetisation
1.4432
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

VCo3 MnV Mn3V4

Computed at

2023-09-11 06:02:34.717822

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: agm006115086).

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 agm006115086
data_agm006115086
_cell_length_a     4.07803
_cell_length_b     5.75777
_cell_length_c     7.03070
_cell_angle_alpha  114.17219
_cell_angle_beta   106.85950
_cell_angle_gamma  89.99857
_cell_volume       142.79621
_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 0.66521 0.16521 0.33042 1.00000
  Mn2 Mn 0.33296 0.33296 0.66592 1.00000
  Mn3 Mn 0.00000 0.50000 0.00000 1.00000
  Mn4 Mn 0.66704 0.66704 0.33408 1.00000
  Mn5 Mn 0.33479 0.83479 0.66958 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  V1 V 0.83221 0.58090 0.66441 1.00000
  V2 V 0.83220 0.08351 0.66441 1.00000
  V3 V 0.50001 0.74667 0.00000 1.00000
  V4 V 0.49999 0.25333 0.00000 1.00000
  V5 V 0.16780 0.91649 0.33559 1.00000
  V6 V 0.16779 0.41910 0.33559 1.00000
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