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Na3AlH3

Alexandria ALEX

Alex-ID: agm006465633 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Na3AlH3
Alex-ID
agm006465633
Elements
3
Sites
14
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
254.22
ų
Cell a
7.3591
Å
Cell b
7.3591
Å
Cell c
5.4159
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3AlH3
Na
6.00 · 42.9%
Al
2.00 · 14.3%
H
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2563
eV/atom
Formation energy
0.0312
eV/atom
Corrected total energy
-34.4071
eV
Raw total energy
-34.4071
eV

Electronic Structure

Indirect band gap
0.0343
eV
Direct band gap
0.0728
eV
DOS at Fermi level
3.5463
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_273_spg194

Decomposition

Al NaH

Computed at

2024-01-28 23:31:22.648589

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: agm006465633).

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 agm006465633
data_agm006465633
_cell_length_a     7.35906
_cell_length_b     7.35906
_cell_length_c     5.41589
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.91692
_cell_volume       254.21909
_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 0.32872 0.15705 0.25000 1.00000
  Na2 Na 0.32861 0.67139 0.25000 1.00000
  Na3 Na 0.84295 0.67128 0.25000 1.00000
  Na4 Na 0.67128 0.84295 0.75000 1.00000
  Na5 Na 0.67139 0.32861 0.75000 1.00000
  Na6 Na 0.15705 0.32872 0.75000 1.00000
  Al1 Al 0.16635 0.83365 0.75000 1.00000
  Al2 Al 0.83365 0.16635 0.25000 1.00000
  H1 H 0.29619 0.09322 0.75000 1.00000
  H2 H 0.29630 0.70370 0.75000 1.00000
  H3 H 0.90678 0.70381 0.75000 1.00000
  H4 H 0.70381 0.90678 0.25000 1.00000
  H5 H 0.70370 0.29630 0.25000 1.00000
  H6 H 0.09322 0.29619 0.25000 1.00000
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