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Mg3VH6

Alexandria ALEX

Alex-ID: agm007332658 · Space group: P2_1/c (#14)

Basic Information

Formula
Mg3VH6
Alex-ID
agm007332658
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
177.63
ų
Cell a
5.0258
Å
Cell b
5.0353
Å
Cell c
8.6125
Å
α angle
54.59
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3VH6
Mg
6.00 · 30.0%
V
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1201
eV/atom
Formation energy
-0.1407
eV/atom
Corrected total energy
-69.4957
eV
Raw total energy
-69.4957
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0443
eV
DOS at Fermi level
3.4030
Total magnetisation
2.0084
μB

Additional Information

Prototype ID

AB3C6_1644_spg14

Decomposition

V3H2 Mg MgH2

Computed at

2024-02-08 20:45:03

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: agm007332658).

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 agm007332658
data_agm007332658
_cell_length_a     5.02576
_cell_length_b     5.03530
_cell_length_c     8.61251
_cell_angle_alpha  54.58573
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       177.62592
_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
  Mg1 Mg 0.51498 0.75450 0.75029 1.00000
  Mg2 Mg 0.00000 0.50000 0.00000 1.00000
  Mg3 Mg 0.48502 0.24550 0.24971 1.00000
  Mg4 Mg 0.98502 0.75450 0.25029 1.00000
  Mg5 Mg 0.50000 0.50000 0.50000 1.00000
  Mg6 Mg 0.01498 0.24550 0.74971 1.00000
  V1 V 0.00000 0.00000 0.50000 1.00000
  V2 V 0.50000 0.00000 0.00000 1.00000
  H1 H 0.34192 0.33322 0.98346 1.00000
  H2 H 0.31674 0.81846 0.52335 1.00000
  H3 H 0.05082 0.15207 0.25847 1.00000
  H4 H 0.94918 0.84793 0.74153 1.00000
  H5 H 0.68326 0.18154 0.47665 1.00000
  H6 H 0.65808 0.66678 0.01654 1.00000
  H7 H 0.15808 0.33322 0.48346 1.00000
  H8 H 0.18326 0.81846 0.02335 1.00000
  H9 H 0.44918 0.15207 0.75847 1.00000
  H10 H 0.55082 0.84793 0.24153 1.00000
  H11 H 0.81674 0.18154 0.97665 1.00000
  H12 H 0.84192 0.66678 0.51654 1.00000
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