Navigation

HEAS Data Platform · Materials Science Database

NaAlH3

Alexandria ALEX

Alex-ID: agm091807700 · Space group: Pm (#6)

Basic Information

Formula
NaAlH3
Alex-ID
agm091807700
Elements
3
Sites
10
Space group
Pm (#6)
Crystal system
monoclinic
Volume
106.89
ų
Cell a
3.0747
Å
Cell b
6.0741
Å
Cell c
5.9652
Å
α angle
106.37
°
β angle
89.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAlH3
Na
2.00 · 20.0%
Al
2.00 · 20.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0998
eV/atom
Formation energy
-0.1273
eV/atom
Corrected total energy
-30.8408
eV
Raw total energy
-30.8408
eV

Electronic Structure

Indirect band gap
0.8368
eV
Direct band gap
1.3425
eV
DOS at Fermi level
-0.0043
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5046_spg11

Decomposition

Na5Al3H14 NaAlH4 Al

Computed at

2025-05-26 21:26:45

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: agm091807700).

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 agm091807700
data_agm091807700
_cell_length_a     3.07471
_cell_length_b     6.07407
_cell_length_c     5.96525
_cell_angle_alpha  106.37397
_cell_angle_beta   89.99100
_cell_angle_gamma  89.99538
_cell_volume       106.88858
_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
  Na1 Na 0.49992 0.04585 0.19553 1.00000
  Na2 Na 0.50022 0.44441 0.78881 1.00000
  Al1 Al 0.99996 0.93038 0.68035 1.00000
  Al2 Al 0.99993 0.56938 0.31349 1.00000
  H1 H 0.50006 0.45613 0.20612 1.00000
  H2 H 0.00004 0.66804 0.06786 1.00000
  H3 H 0.99996 0.15802 0.92556 1.00000
  H4 H 0.49996 0.82767 0.80028 1.00000
  H5 H 0.99999 0.34039 0.43626 1.00000
  H6 H 0.49995 0.05973 0.58573 1.00000
Get direct link