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Na2AlH6Pt

Alexandria ALEX

Alex-ID: agm007406835 · Space group: I4mm (#107)

Basic Information

Formula
Na2AlH6Pt
Alex-ID
agm007406835
Elements
4
Sites
10
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
105.98
ų
Cell a
5.7997
Å
Cell b
5.7997
Å
Cell c
5.7997
Å
α angle
131.88
°
β angle
131.88
°
γ angle
70.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2AlH6Pt
Na
2.00 · 20.0%
Al
1.00 · 10.0%
H
6.00 · 60.0%
Pt
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2149
eV/atom
Formation energy
-0.2128
eV/atom
Corrected total energy
-34.0376
eV
Raw total energy
-34.0376
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0147
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2138_spg8

Decomposition

Na5Al3H14 Na2H6Pt Al2Pt NaAlH4

Computed at

2024-02-09 14:19:27

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: agm007406835).

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 agm007406835
data_agm007406835
_cell_length_a     5.79969
_cell_length_b     5.79969
_cell_length_c     5.79969
_cell_angle_alpha  131.87663
_cell_angle_beta   131.87663
_cell_angle_gamma  70.42394
_cell_volume       105.98228
_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 0.28164 0.78164 0.50000 1.00000
  Na2 Na 0.78164 0.28164 0.50000 1.00000
  Al1 Al 0.03569 0.03569 0.00000 1.00000
  H1 H 0.72335 0.72335 0.48478 1.00000
  H2 H 0.72596 0.72596 0.00000 1.00000
  H3 H 0.23857 0.23857 0.51522 1.00000
  H4 H 0.23857 0.72335 0.00000 1.00000
  H5 H 0.20786 0.20786 0.00000 1.00000
  H6 H 0.72335 0.23857 0.00000 1.00000
  Pt1 Pt 0.54275 0.54275 0.00000 1.00000
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