Na3Mg3(AlH6)2

Alexandria ALEX

Alex-ID: agm078601281 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula

Na3Mg3(AlH6)2

Alex-ID

agm078601281

Elements

Sites

Space group

Ia-3d (#230)

Crystal system

cubic

Volume

934.95

Å³

Cell a

10.6693

Cell b

10.6693

Cell c

10.6693

α angle

109.47

β angle

109.47

γ angle

109.47

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na3Mg3(AlH6)2

12.00 · 15.0%

8.00 · 10.0%

48.00 · 60.0%

Energy & Stability

Energy above hull

0.1869

eV/atom

Formation energy

-0.0714

eV/atom

Corrected total energy

-226.1482

Raw total energy

-226.1482

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

12.0573

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C3D12_89_spg148

Decomposition

NaMgH3 NaAlH4 MgAl19 MgH2

Computed at

2025-05-26 14:51:22

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: agm078601281).

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 agm078601281
data_agm078601281
_cell_length_a     10.66932
_cell_length_b     10.66932
_cell_length_c     10.66932
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       934.95098
_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 0.37500 0.12500 0.25000 1.00000
  Na2 Na 0.62500 0.87500 0.75000 1.00000
  Na3 Na 0.12500 0.37500 0.75000 1.00000
  Na4 Na 0.87500 0.62500 0.25000 1.00000
  Na5 Na 0.25000 0.37500 0.12500 1.00000
  Na6 Na 0.75000 0.62500 0.87500 1.00000
  Na7 Na 0.75000 0.12500 0.37500 1.00000
  Na8 Na 0.25000 0.87500 0.62500 1.00000
  Na9 Na 0.12500 0.25000 0.37500 1.00000
  Na10 Na 0.87500 0.75000 0.62500 1.00000
  Na11 Na 0.37500 0.75000 0.12500 1.00000
  Na12 Na 0.62500 0.25000 0.87500 1.00000
  Mg1 Mg 0.62500 0.37500 0.25000 1.00000
  Mg2 Mg 0.37500 0.62500 0.75000 1.00000
  Mg3 Mg 0.87500 0.12500 0.75000 1.00000
  Mg4 Mg 0.12500 0.87500 0.25000 1.00000
  Mg5 Mg 0.25000 0.62500 0.37500 1.00000
  Mg6 Mg 0.75000 0.37500 0.62500 1.00000
  Mg7 Mg 0.75000 0.87500 0.12500 1.00000
  Mg8 Mg 0.25000 0.12500 0.87500 1.00000
  Mg9 Mg 0.37500 0.25000 0.62500 1.00000
  Mg10 Mg 0.62500 0.75000 0.37500 1.00000
  Mg11 Mg 0.12500 0.75000 0.87500 1.00000
  Mg12 Mg 0.87500 0.25000 0.12500 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.00000 1.00000
  Al3 Al 0.50000 0.00000 0.50000 1.00000
  Al4 Al 0.00000 0.00000 0.50000 1.00000
  Al5 Al 0.50000 0.50000 0.00000 1.00000
  Al6 Al 0.50000 0.50000 0.50000 1.00000
  Al7 Al 0.00000 0.50000 0.50000 1.00000
  Al8 Al 0.50000 0.00000 0.00000 1.00000
  H1 H 0.68492 0.66553 0.07575 1.00000
  H2 H 0.31508 0.33447 0.92425 1.00000
  H3 H 0.66553 0.08978 0.98060 1.00000
  H4 H 0.33447 0.91022 0.01940 1.00000
  H5 H 0.08978 0.60918 0.42425 1.00000
  H6 H 0.91022 0.39082 0.57575 1.00000
  H7 H 0.60918 0.68492 0.51940 1.00000
  H8 H 0.39082 0.31508 0.48060 1.00000
  H9 H 0.81508 0.89082 0.98060 1.00000
  H10 H 0.18492 0.10918 0.01940 1.00000
  H11 H 0.83447 0.81508 0.42425 1.00000
  H12 H 0.16553 0.18492 0.57575 1.00000
  H13 H 0.41022 0.83447 0.51940 1.00000
  H14 H 0.58978 0.16553 0.48060 1.00000
  H15 H 0.89082 0.41022 0.07575 1.00000
  H16 H 0.10918 0.58978 0.92425 1.00000
  H17 H 0.07575 0.68492 0.66553 1.00000
  H18 H 0.92425 0.31508 0.33447 1.00000
  H19 H 0.98060 0.66553 0.08978 1.00000
  H20 H 0.01940 0.33447 0.91022 1.00000
  H21 H 0.42425 0.08978 0.60918 1.00000
  H22 H 0.57575 0.91022 0.39082 1.00000
  H23 H 0.51940 0.60918 0.68492 1.00000
  H24 H 0.48060 0.39082 0.31508 1.00000
  H25 H 0.98060 0.81508 0.89082 1.00000
  H26 H 0.01940 0.18492 0.10918 1.00000
  H27 H 0.42425 0.83447 0.81508 1.00000
  H28 H 0.57575 0.16553 0.18492 1.00000
  H29 H 0.51940 0.41022 0.83447 1.00000
  H30 H 0.48060 0.58978 0.16553 1.00000
  H31 H 0.07575 0.89082 0.41022 1.00000
  H32 H 0.92425 0.10918 0.58978 1.00000
  H33 H 0.66553 0.07575 0.68492 1.00000
  H34 H 0.33447 0.92425 0.31508 1.00000
  H35 H 0.08978 0.98060 0.66553 1.00000
  H36 H 0.91022 0.01940 0.33447 1.00000
  H37 H 0.60918 0.42425 0.08978 1.00000
  H38 H 0.39082 0.57575 0.91022 1.00000
  H39 H 0.68492 0.51940 0.60918 1.00000
  H40 H 0.31508 0.48060 0.39082 1.00000
  H41 H 0.89082 0.98060 0.81508 1.00000
  H42 H 0.10918 0.01940 0.18492 1.00000
  H43 H 0.81508 0.42425 0.83447 1.00000
  H44 H 0.18492 0.57575 0.16553 1.00000
  H45 H 0.83447 0.51940 0.41022 1.00000
  H46 H 0.16553 0.48060 0.58978 1.00000
  H47 H 0.41022 0.07575 0.89082 1.00000
  H48 H 0.58978 0.92425 0.10918 1.00000

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