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Na5(AlH6)2

Alexandria ALEX

Alex-ID: agm003370129 · Space group: C2/m (#12)

Basic Information

Formula
Na5(AlH6)2
Alex-ID
agm003370129
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
230.42
ų
Cell a
5.5224
Å
Cell b
6.5934
Å
Cell c
7.2124
Å
α angle
103.54
°
β angle
90.00
°
γ angle
114.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5(AlH6)2
Na
5.00 · 26.3%
Al
2.00 · 10.5%
H
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1335
eV/atom
Formation energy
-0.1145
eV/atom
Corrected total energy
-55.1378
eV
Raw total energy
-55.1378
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
2.2898
Total magnetisation
0.0061
μB

Additional Information

Prototype ID

A2B5C12_4_spg12

Decomposition

NaAlH12 Na5Al3H14 Na3AlH6

Computed at

2022-02-06 21:23:32.044329

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: agm003370129).

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 agm003370129
data_agm003370129
_cell_length_a     5.52237
_cell_length_b     6.59336
_cell_length_c     7.21243
_cell_angle_alpha  103.53514
_cell_angle_beta   90.00000
_cell_angle_gamma  114.75778
_cell_volume       230.41772
_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 0.30923 0.61846 0.64656 1.00000
  Na2 Na 0.29948 0.59895 0.17156 1.00000
  Na3 Na 0.00000 0.00000 0.50000 1.00000
  Na4 Na 0.70052 0.40105 0.82844 1.00000
  Na5 Na 0.69077 0.38154 0.35344 1.00000
  Al1 Al 0.75336 0.00000 0.00000 1.00000
  Al2 Al 0.24664 0.00000 0.00000 1.00000
  H1 H 0.99967 0.99935 0.16042 1.00000
  H2 H 0.11363 0.70999 0.93667 1.00000
  H3 H 0.59636 0.70999 0.93667 1.00000
  H4 H 0.09264 0.68995 0.42710 1.00000
  H5 H 0.59731 0.68995 0.42710 1.00000
  H6 H 0.50114 0.00228 0.84000 1.00000
  H7 H 0.49886 0.99772 0.16000 1.00000
  H8 H 0.90736 0.31005 0.57290 1.00000
  H9 H 0.40269 0.31005 0.57290 1.00000
  H10 H 0.88637 0.29001 0.06333 1.00000
  H11 H 0.40364 0.29001 0.06333 1.00000
  H12 H 0.00033 0.00065 0.83958 1.00000
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