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NaAl2TlH6

Alexandria ALEX

Alex-ID: agm007694866 · Space group: R3 (#146)

Basic Information

Formula
NaAl2TlH6
Alex-ID
agm007694866
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
171.04
ų
Cell a
5.3328
Å
Cell b
5.3816
Å
Cell c
7.5505
Å
α angle
69.03
°
β angle
89.90
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAl2TlH6
Na
1.00 · 10.0%
Al
2.00 · 20.0%
Tl
1.00 · 10.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1115
eV/atom
Formation energy
-0.0590
eV/atom
Corrected total energy
-31.2050
eV
Raw total energy
-31.2050
eV

Electronic Structure

Indirect band gap
2.2839
eV
Direct band gap
2.6794
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_620_spg1

Decomposition

NaAlH4 AlH3 Tl Al

Computed at

2025-04-28 17:55:37

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: agm007694866).

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 agm007694866
data_agm007694866
_cell_length_a     5.33277
_cell_length_b     5.38156
_cell_length_c     7.55047
_cell_angle_alpha  69.02769
_cell_angle_beta   89.89593
_cell_angle_gamma  60.03498
_cell_volume       171.04227
_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 0.97042 0.01078 0.01125 1.00000
  Al1 Al 0.40076 0.14567 0.30517 1.00000
  Al2 Al 0.53486 0.88582 0.69719 1.00000
  Tl1 Tl 0.79061 0.36827 0.47514 1.00000
  H1 H 0.30096 0.51585 0.21292 1.00000
  H2 H 0.67912 0.96292 0.21294 1.00000
  H3 H 0.80386 0.90295 0.78713 1.00000
  H4 H 0.64347 0.51174 0.78915 1.00000
  H5 H 0.25063 0.06123 0.78915 1.00000
  H6 H 0.12530 0.13478 0.21996 1.00000
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