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MnV5H4

Alexandria ALEX

Alex-ID: agm003656757 · Space group: C2/m (#12)

Basic Information

Formula
MnV5H4
Alex-ID
agm003656757
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
87.66
ų
Cell a
2.9190
Å
Cell b
5.8848
Å
Cell c
5.4927
Å
α angle
104.90
°
β angle
105.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnV5H4
Mn
1.00 · 10.0%
V
5.00 · 50.0%
H
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1008
eV/atom
Formation energy
-0.1644
eV/atom
Corrected total energy
-69.3652
eV
Raw total energy
-69.3652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
4.3211
Total magnetisation
1.0782
μB

Additional Information

Prototype ID

AB4C5_185_spg12

Decomposition

VH Mn2V3 VH2

Computed at

2022-04-06 14:42:32.694869

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: agm003656757).

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 agm003656757
data_agm003656757
_cell_length_a     2.91905
_cell_length_b     5.88475
_cell_length_c     5.49266
_cell_angle_alpha  104.90353
_cell_angle_beta   105.40989
_cell_angle_gamma  90.00000
_cell_volume       87.66360
_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 0.81954 0.66552 0.63908 1.00000
  V2 V 0.84303 0.16598 0.68606 1.00000
  V3 V 0.15697 0.83402 0.31394 1.00000
  V4 V 0.50000 0.50000 0.00000 1.00000
  V5 V 0.18046 0.33448 0.36092 1.00000
  H1 H 0.33244 0.91284 0.66487 1.00000
  H2 H 0.98931 0.68129 0.97861 1.00000
  H3 H 0.66756 0.08716 0.33513 1.00000
  H4 H 0.01069 0.31871 0.02139 1.00000
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