Navigation

HEAS Data Platform · Materials Science Database

Na(AlH2)3

Alexandria ALEX

Alex-ID: agm007322597 · Space group: R-3c (#167)

Basic Information

Formula
Na(AlH2)3
Alex-ID
agm007322597
Elements
3
Sites
20
Space group
R-3c (#167)
Crystal system
trigonal
Volume
227.44
ų
Cell a
6.3744
Å
Cell b
6.3744
Å
Cell c
6.3744
Å
α angle
104.79
°
β angle
104.79
°
γ angle
104.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(AlH2)3
Na
2.00 · 10.0%
Al
6.00 · 30.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.3694
eV/atom
Formation energy
0.1989
eV/atom
Corrected total energy
-60.0096
eV
Raw total energy
-60.0096
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9305
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_1815_spg148

Decomposition

AlH3 NaAlH4 Al

Computed at

2024-02-07 15:41:17

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: agm007322597).

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 agm007322597
data_agm007322597
_cell_length_a     6.37439
_cell_length_b     6.37439
_cell_length_c     6.37439
_cell_angle_alpha  104.79370
_cell_angle_beta   104.79370
_cell_angle_gamma  104.79370
_cell_volume       227.44348
_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 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.75000 0.01840 0.48160 1.00000
  Al2 Al 0.01840 0.48160 0.75000 1.00000
  Al3 Al 0.51840 0.25000 0.98160 1.00000
  Al4 Al 0.48160 0.75000 0.01840 1.00000
  Al5 Al 0.98160 0.51840 0.25000 1.00000
  Al6 Al 0.25000 0.98160 0.51840 1.00000
  H1 H 0.75691 0.98714 0.20408 1.00000
  H2 H 0.01286 0.79592 0.24309 1.00000
  H3 H 0.48714 0.25691 0.70408 1.00000
  H4 H 0.79592 0.24309 0.01286 1.00000
  H5 H 0.70408 0.48714 0.25691 1.00000
  H6 H 0.74309 0.29592 0.51286 1.00000
  H7 H 0.25691 0.70408 0.48714 1.00000
  H8 H 0.29592 0.51286 0.74309 1.00000
  H9 H 0.20408 0.75691 0.98714 1.00000
  H10 H 0.51286 0.74309 0.29592 1.00000
  H11 H 0.98714 0.20408 0.75691 1.00000
  H12 H 0.24309 0.01286 0.79592 1.00000
Get direct link