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NaAlH2

Alexandria ALEX

Alex-ID: agm002070751 · Space group: Pm (#6)

Basic Information

Formula
NaAlH2
Alex-ID
agm002070751
Elements
3
Sites
8
Space group
Pm (#6)
Crystal system
monoclinic
Volume
123.13
ų
Cell a
4.8482
Å
Cell b
4.4969
Å
Cell c
6.1350
Å
α angle
90.00
°
β angle
112.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAlH2
Na
2.00 · 25.0%
Al
2.00 · 25.0%
H
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0619
eV/atom
Formation energy
-0.1566
eV/atom
Corrected total energy
-24.3406
eV
Raw total energy
-24.3406
eV

Electronic Structure

Indirect band gap
1.0616
eV
Direct band gap
1.3098
eV
DOS at Fermi level
-0.0070
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_539_spg6

Decomposition

Na3AlH6 Al

Computed at

2021-11-09 00:27:37.819667

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: agm002070751).

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 agm002070751
data_agm002070751
_cell_length_a     4.84820
_cell_length_b     4.49685
_cell_length_c     6.13503
_cell_angle_alpha  90.00000
_cell_angle_beta   112.99055
_cell_angle_gamma  90.00000
_cell_volume       123.12962
_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 0.57639 0.50000 0.76621 1.00000
  Na2 Na 0.91258 0.00000 0.36750 1.00000
  Al1 Al 0.22474 0.00000 0.97854 1.00000
  Al2 Al 0.36708 0.50000 0.21078 1.00000
  H1 H 0.85007 0.00000 0.89390 1.00000
  H2 H 0.15354 0.50000 0.36740 1.00000
  H3 H 0.70095 0.50000 0.43820 1.00000
  H4 H 0.27165 0.00000 0.72446 1.00000
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