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Mn2VH8

Alexandria ALEX

Alex-ID: agm006480409 · Space group: Fmm2 (#42)

Basic Information

Formula
Mn2VH8
Alex-ID
agm006480409
Elements
3
Sites
11
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
67.58
ų
Cell a
4.8788
Å
Cell b
4.8788
Å
Cell c
4.1522
Å
α angle
65.30
°
β angle
114.70
°
γ angle
73.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2VH8
Mn
2.00 · 18.2%
V
1.00 · 9.1%
H
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1491
eV/atom
Formation energy
0.0159
eV/atom
Corrected total energy
-53.2006
eV
Raw total energy
-53.2006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0214
eV
DOS at Fermi level
3.7756
Total magnetisation
4.8373
μB

Additional Information

Prototype ID

AB2C8_3099_spg12

Decomposition

VH2 H2 MnH2

Computed at

2025-04-29 18:41:07

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: agm006480409).

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 agm006480409
data_agm006480409
_cell_length_a     4.87877
_cell_length_b     4.87877
_cell_length_c     4.15219
_cell_angle_alpha  65.29946
_cell_angle_beta   114.70054
_cell_angle_gamma  73.28009
_cell_volume       67.57664
_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 0.25570 0.24362 0.00132 1.00000
  Mn2 Mn 0.75638 0.74430 0.00132 1.00000
  V1 V 0.00710 0.99290 0.50125 1.00000
  H1 H 0.62255 0.12871 0.98716 1.00000
  H2 H 0.87129 0.37745 0.98716 1.00000
  H3 H 0.81982 0.18018 0.68483 1.00000
  H4 H 0.40109 0.86886 0.50160 1.00000
  H5 H 0.13114 0.59891 0.50160 1.00000
  H6 H 0.63624 0.36376 0.31615 1.00000
  H7 H 0.13691 0.61406 0.01535 1.00000
  H8 H 0.38594 0.86309 0.01535 1.00000
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