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MgAl2VH8

Alexandria ALEX

Alex-ID: agm007621652 · Space group: P2/m (#10)

Basic Information

Formula
MgAl2VH8
Alex-ID
agm007621652
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
108.86
ų
Cell a
4.6500
Å
Cell b
5.5674
Å
Cell c
4.5376
Å
α angle
89.91
°
β angle
112.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgAl2VH8
Mg
1.00 · 8.3%
Al
2.00 · 16.7%
V
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1754
eV/atom
Formation energy
-0.0318
eV/atom
Corrected total energy
-44.5041
eV
Raw total energy
-44.5041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1078
eV
DOS at Fermi level
1.0992
Total magnetisation
0.9938
μB

Additional Information

Prototype ID

ABC2D8_318_spg2

Decomposition

AlH3 MgH2 VH2 Al3V

Computed at

2024-03-05 22:20:26.062838

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: agm007621652).

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 agm007621652
data_agm007621652
_cell_length_a     4.64996
_cell_length_b     5.56739
_cell_length_c     4.53759
_cell_angle_alpha  89.91252
_cell_angle_beta   112.07109
_cell_angle_gamma  90.00067
_cell_volume       108.86119
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.49978 0.26940 0.99955 1.00000
  Al2 Al 0.50022 0.73060 0.00045 1.00000
  V1 V 0.00000 0.50000 0.00000 1.00000
  H1 H 0.30570 0.00024 0.76934 1.00000
  H2 H 0.78565 0.49940 0.25627 1.00000
  H3 H 0.69430 0.99976 0.23066 1.00000
  H4 H 0.73708 0.26838 0.75807 1.00000
  H5 H 0.26292 0.73162 0.24193 1.00000
  H6 H 0.26298 0.26777 0.24165 1.00000
  H7 H 0.73702 0.73223 0.75835 1.00000
  H8 H 0.21435 0.50060 0.74373 1.00000
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