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Na5Al3

Alexandria ALEX

Alex-ID: agm007936035 · Space group: P-1 (#2)

Basic Information

Formula
Na5Al3
Alex-ID
agm007936035
Elements
2
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
436.00
ų
Cell a
6.0289
Å
Cell b
8.3957
Å
Cell c
9.2075
Å
α angle
80.95
°
β angle
79.40
°
γ angle
73.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5Al3
Na
10.00 · 62.5%
Al
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0991
eV/atom
Formation energy
0.0991
eV/atom
Corrected total energy
-34.0784
eV
Raw total energy
-34.0784
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0215
eV
DOS at Fermi level
5.6432
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_559_spg2

Decomposition

Al Na

Computed at

2024-05-30 04:17:28.808921

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: agm007936035).

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 agm007936035
data_agm007936035
_cell_length_a     6.02887
_cell_length_b     8.39570
_cell_length_c     9.20745
_cell_angle_alpha  80.94858
_cell_angle_beta   79.40008
_cell_angle_gamma  73.27116
_cell_volume       436.00408
_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 0.62341 0.27946 0.77779 1.00000
  Na2 Na 0.37659 0.72054 0.22221 1.00000
  Na3 Na 0.82040 0.89353 0.94786 1.00000
  Na4 Na 0.17960 0.10647 0.05214 1.00000
  Na5 Na 0.31439 0.37752 0.48754 1.00000
  Na6 Na 0.68561 0.62248 0.51246 1.00000
  Na7 Na 0.02060 0.48261 0.81223 1.00000
  Na8 Na 0.97940 0.51739 0.18777 1.00000
  Na9 Na 0.40880 0.71344 0.84813 1.00000
  Na10 Na 0.59120 0.28656 0.15187 1.00000
  Al1 Al 0.16402 0.06885 0.69044 1.00000
  Al2 Al 0.83598 0.93115 0.30956 1.00000
  Al3 Al 0.64226 0.99484 0.59855 1.00000
  Al4 Al 0.35774 0.00516 0.40145 1.00000
  Al5 Al 0.91143 0.19420 0.44035 1.00000
  Al6 Al 0.08857 0.80580 0.55965 1.00000
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