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MnVCo2H

Alexandria ALEX

Alex-ID: agm007093733 · Space group: Cm (#8)

Basic Information

Formula
MnVCo2H
Alex-ID
agm007093733
Elements
4
Sites
5
Space group
Cm (#8)
Crystal system
monoclinic
Volume
46.59
ų
Cell a
4.8360
Å
Cell b
4.8360
Å
Cell c
4.3348
Å
α angle
63.03
°
β angle
63.03
°
γ angle
31.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnVCo2H
Mn
1.00 · 20.0%
V
1.00 · 20.0%
Co
2.00 · 40.0%
H
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1182
eV/atom
Formation energy
-0.0508
eV/atom
Corrected total energy
-36.0293
eV
Raw total energy
-36.0293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0185
eV
DOS at Fermi level
4.2019
Total magnetisation
0.9098
μB

Additional Information

Prototype ID

ABCD2_77_spg160

Decomposition

V2Co6H Mn4H3 MnV VH2

Computed at

2024-07-10 02:16:02.884506

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: agm007093733).

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 agm007093733
data_agm007093733
_cell_length_a     4.83598
_cell_length_b     4.83598
_cell_length_c     4.33476
_cell_angle_alpha  63.02895
_cell_angle_beta   63.02895
_cell_angle_gamma  31.40259
_cell_volume       46.59248
_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 0.36314 0.36314 0.02826 1.00000
  V1 V 0.86182 0.86182 0.51498 1.00000
  Co1 Co 0.11809 0.11809 0.61625 1.00000
  Co2 Co 0.62658 0.62658 0.09937 1.00000
  H1 H 0.49935 0.49935 0.56812 1.00000
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