Navigation

HEAS Data Platform · Materials Science Database

NaAl8

Alexandria ALEX

Alex-ID: agm003300550 · Space group: I4/mmm (#139)

Basic Information

Formula
NaAl8
Alex-ID
agm003300550
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
159.00
ų
Cell a
4.1296
Å
Cell b
6.5395
Å
Cell c
6.5395
Å
α angle
84.28
°
β angle
71.59
°
γ angle
71.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAl8
Na
1.00 · 11.1%
Al
8.00 · 88.9%

Energy & Stability

Energy above hull
0.0877
eV/atom
Formation energy
0.0877
eV/atom
Corrected total energy
-30.4945
eV
Raw total energy
-30.4945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2788
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_0_spg139

Decomposition

Al Na

Computed at

2022-01-17 15:05:19.361917

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: agm003300550).

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 agm003300550
data_agm003300550
_cell_length_a     4.12961
_cell_length_b     6.53954
_cell_length_c     6.53954
_cell_angle_alpha  84.27852
_cell_angle_beta   71.59441
_cell_angle_gamma  71.59441
_cell_volume       158.99920
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.32647 0.00000 0.34707 1.00000
  Al2 Al 0.67353 1.00000 0.65293 1.00000
  Al3 Al 0.66049 0.33951 0.33951 1.00000
  Al4 Al 0.32647 0.34707 0.00000 1.00000
  Al5 Al 0.00000 0.33951 0.66049 1.00000
  Al6 Al 0.67353 0.65293 1.00000 1.00000
  Al7 Al 0.33951 0.66049 0.66049 1.00000
  Al8 Al 1.00000 0.66049 0.33951 1.00000
Get direct link