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HEAS Data Platform · Materials Science Database

NbAl2VH8

Alexandria ALEX

Alex-ID: agm007488970 · Space group: C2/m (#12)

Basic Information

Formula
NbAl2VH8
Alex-ID
agm007488970
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
81.49
ų
Cell a
4.9054
Å
Cell b
4.9052
Å
Cell c
5.6074
Å
α angle
78.97
°
β angle
101.03
°
γ angle
141.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbAl2VH8
Nb
1.00 · 8.3%
Al
2.00 · 16.7%
V
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0985
eV/atom
Formation energy
-0.1299
eV/atom
Corrected total energy
-54.1562
eV
Raw total energy
-54.1562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1018
eV
DOS at Fermi level
2.8352
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_501_spg2

Decomposition

VH2 AlH3 NbAl3 NbH2

Computed at

2024-02-09 02:06:18

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: agm007488970).

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 agm007488970
data_agm007488970
_cell_length_a     4.90536
_cell_length_b     4.90521
_cell_length_c     5.60739
_cell_angle_alpha  78.97263
_cell_angle_beta   101.03065
_cell_angle_gamma  141.92406
_cell_volume       81.48666
_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
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.24536 0.75469 0.74233 1.00000
  Al2 Al 0.75464 0.24531 0.25767 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  H1 H 0.79580 0.20426 0.92480 1.00000
  H2 H 0.93222 0.06779 0.63348 1.00000
  H3 H 0.20420 0.79574 0.07520 1.00000
  H4 H 0.30689 0.69314 0.44096 1.00000
  H5 H 0.69311 0.30686 0.55904 1.00000
  H6 H 0.42776 0.57221 0.15653 1.00000
  H7 H 0.57224 0.42779 0.84347 1.00000
  H8 H 0.06778 0.93221 0.36652 1.00000
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