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Mn3VH7

Alexandria ALEX

Alex-ID: agm006475868 · Space group: Cm (#8)

Basic Information

Formula
Mn3VH7
Alex-ID
agm006475868
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
69.10
ų
Cell a
4.1220
Å
Cell b
4.1220
Å
Cell c
5.0442
Å
α angle
65.25
°
β angle
65.25
°
γ angle
89.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3VH7
Mn
3.00 · 27.3%
V
1.00 · 9.1%
H
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0441
eV/atom
Formation energy
-0.1094
eV/atom
Corrected total energy
-60.5084
eV
Raw total energy
-60.5084
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0323
eV
DOS at Fermi level
3.5231
Total magnetisation
4.7376
μB

Additional Information

Prototype ID

AB3C7_7_spg8

Decomposition

Mn4H3 VH2 MnH2

Computed at

2024-04-22 08:57:01.524623

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: agm006475868).

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 agm006475868
data_agm006475868
_cell_length_a     4.12200
_cell_length_b     4.12200
_cell_length_c     5.04417
_cell_angle_alpha  65.24754
_cell_angle_beta   65.24754
_cell_angle_gamma  89.89665
_cell_volume       69.09798
_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 0.75056 0.25244 0.49873 1.00000
  Mn2 Mn 0.49668 0.49668 0.99574 1.00000
  Mn3 Mn 0.25244 0.75056 0.49873 1.00000
  V1 V 0.98621 0.98621 0.01122 1.00000
  H1 H 0.86235 0.86235 0.75234 1.00000
  H2 H 0.86528 0.38402 0.74569 1.00000
  H3 H 0.61063 0.14818 0.25582 1.00000
  H4 H 0.38402 0.86528 0.74569 1.00000
  H5 H 0.38807 0.38807 0.73607 1.00000
  H6 H 0.14818 0.61063 0.25582 1.00000
  H7 H 0.13058 0.13058 0.25413 1.00000
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