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MnVCo

Alexandria ALEX

Alex-ID: agm005678638 · Space group: Cm (#8)

Basic Information

Formula
MnVCo
Alex-ID
agm005678638
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
70.62
ų
Cell a
3.9773
Å
Cell b
4.7200
Å
Cell c
4.9370
Å
α angle
60.53
°
β angle
90.00
°
γ angle
65.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnVCo
Mn
2.00 · 33.3%
V
2.00 · 33.3%
Co
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1463
eV/atom
Formation energy
-0.0367
eV/atom
Corrected total energy
-51.0444
eV
Raw total energy
-51.0444
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
6.8582
Total magnetisation
4.2075
μB

Additional Information

Prototype ID

ABC_530_spg2

Decomposition

VCo3 MnV Mn

Computed at

2023-06-18 13:39:33.426595

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: agm005678638).

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 agm005678638
data_agm005678638
_cell_length_a     3.97727
_cell_length_b     4.72001
_cell_length_c     4.93698
_cell_angle_alpha  60.53229
_cell_angle_beta   89.99857
_cell_angle_gamma  65.08393
_cell_volume       70.61551
_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 0.28002 0.10166 0.80519 1.00000
  Mn2 Mn 0.95170 0.75817 0.64008 1.00000
  V1 V 0.60592 0.44977 0.97000 1.00000
  V2 V 0.28902 0.08358 0.31515 1.00000
  Co1 Co 0.94469 0.77224 0.13328 1.00000
  Co2 Co 0.62361 0.41445 0.48693 1.00000
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