Na(AlH4)3

Alexandria ALEX

Alex-ID: agm095286474 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Na(AlH4)3

Alex-ID

agm095286474

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

361.58

Å³

Cell a

6.0987

Cell b

7.7332

Cell c

8.6626

α angle

111.70

β angle

107.19

γ angle

87.60

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na(AlH4)3

2.00 · 6.3%

6.00 · 18.8%

24.00 · 75.0%

Energy & Stability

Energy above hull

0.0996

eV/atom

Formation energy

-0.0567

eV/atom

Corrected total energy

-104.6795

Raw total energy

-104.6795

Electronic Structure

Indirect band gap

1.4126

Direct band gap

1.4774

DOS at Fermi level

-0.0002

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C12_924_spg1

Decomposition

NaAlH12 AlH3 NaAlH4

Computed at

2025-05-28 18:10:52

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: agm095286474).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm095286474
data_agm095286474
_cell_length_a     6.09865
_cell_length_b     7.73322
_cell_length_c     8.66258
_cell_angle_alpha  111.70021
_cell_angle_beta   107.19495
_cell_angle_gamma  87.59949
_cell_volume       361.57983
_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 0.96393 0.42945 0.64311 1.00000
  Na2 Na 0.21057 0.68684 0.30836 1.00000
  Al1 Al 0.79147 0.14556 0.19001 1.00000
  Al2 Al 0.33333 0.24543 0.18150 1.00000
  Al3 Al 0.03716 0.08128 0.83399 1.00000
  Al4 Al 0.32592 0.84708 0.75067 1.00000
  Al5 Al 0.84565 0.86407 0.93486 1.00000
  Al6 Al 0.38024 0.89160 0.10446 1.00000
  H1 H 0.17785 0.28608 0.00110 1.00000
  H2 H 0.59493 0.85998 0.74665 1.00000
  H3 H 0.34765 0.73403 0.89543 1.00000
  H4 H 0.51343 0.77308 0.22090 1.00000
  H5 H 0.06507 0.25201 0.24471 1.00000
  H6 H 0.60584 0.29083 0.12788 1.00000
  H7 H 0.41902 0.01092 0.47119 1.00000
  H8 H 0.70452 0.58386 0.44728 1.00000
  H9 H 0.39138 0.44723 0.84436 1.00000
  H10 H 0.96853 0.89518 0.45773 1.00000
  H11 H 0.49607 0.39975 0.56351 1.00000
  H12 H 0.85114 0.56127 0.07344 1.00000
  H13 H 0.88512 0.19248 0.71740 1.00000
  H14 H 0.20985 0.65495 0.57889 1.00000
  H15 H 0.82408 0.63696 0.84899 1.00000
  H16 H 0.10947 0.83447 0.10539 1.00000
  H17 H 0.78417 0.19675 0.38951 1.00000
  H18 H 0.39675 0.45400 0.32806 1.00000
  H19 H 0.35543 0.02251 0.53762 1.00000
  H20 H 0.80309 0.65624 0.50779 1.00000
  H21 H 0.35810 0.35017 0.83579 1.00000
  H22 H 0.88449 0.87126 0.36690 1.00000
  H23 H 0.54476 0.34290 0.61843 1.00000
  H24 H 0.84128 0.50178 0.12411 1.00000

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