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Nb3AlH2

Alexandria ALEX

Alex-ID: agm003408204 · Space group: P2_1/m (#11)

Basic Information

Formula
Nb3AlH2
Alex-ID
agm003408204
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
158.83
ų
Cell a
3.1825
Å
Cell b
5.3995
Å
Cell c
9.2759
Å
α angle
94.82
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3AlH2
Nb
6.00 · 50.0%
Al
2.00 · 16.7%
H
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3398
eV/atom
Formation energy
0.0164
eV/atom
Corrected total energy
-80.6717
eV
Raw total energy
-80.6717
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0231
eV
DOS at Fermi level
7.6622
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_169_spg11

Decomposition

Nb2Al NbAl3 NbH

Computed at

2022-02-13 07:05:34.542798

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: agm003408204).

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 agm003408204
data_agm003408204
_cell_length_a     3.18245
_cell_length_b     5.39954
_cell_length_c     9.27592
_cell_angle_alpha  94.81960
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       158.83188
_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 0.75000 0.96379 0.16656 1.00000
  Nb2 Nb 0.25000 0.03621 0.83344 1.00000
  Nb3 Nb 0.75000 0.64181 0.91001 1.00000
  Nb4 Nb 0.25000 0.35819 0.08999 1.00000
  Nb5 Nb 0.25000 0.21742 0.42883 1.00000
  Nb6 Nb 0.75000 0.78258 0.57117 1.00000
  Al1 Al 0.25000 0.66813 0.33371 1.00000
  Al2 Al 0.75000 0.33187 0.66629 1.00000
  H1 H 0.25000 0.41168 0.87887 1.00000
  H2 H 0.75000 0.58832 0.12113 1.00000
  H3 H 0.75000 0.99587 0.39094 1.00000
  H4 H 0.25000 0.00413 0.60906 1.00000
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