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Na5Al2Sb5

Alexandria ALEX

Alex-ID: agm003374428 · Space group: C2/m (#12)

Basic Information

Formula
Na5Al2Sb5
Alex-ID
agm003374428
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
339.13
ų
Cell a
5.0177
Å
Cell b
6.6986
Å
Cell c
11.4093
Å
α angle
106.18
°
β angle
90.00
°
γ angle
112.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5Al2Sb5
Na
5.00 · 41.7%
Al
2.00 · 16.7%
Sb
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1525
eV/atom
Formation energy
-0.1853
eV/atom
Corrected total energy
-36.9215
eV
Raw total energy
-36.9215
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
2.2129
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_85_spg12

Decomposition

Na2Al2Sb3 Na7Al2Sb5 Sb

Computed at

2022-02-08 19:42:06.387759

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: agm003374428).

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 agm003374428
data_agm003374428
_cell_length_a     5.01772
_cell_length_b     6.69860
_cell_length_c     11.40931
_cell_angle_alpha  106.18411
_cell_angle_beta   90.00000
_cell_angle_gamma  111.99558
_cell_volume       339.12737
_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 0.50000 0.00000 0.50000 1.00000
  Na2 Na 0.64557 0.29114 0.02654 1.00000
  Na3 Na 0.71013 0.42027 0.36341 1.00000
  Na4 Na 0.28987 0.57973 0.63659 1.00000
  Na5 Na 0.35443 0.70886 0.97346 1.00000
  Al1 Al 0.09736 0.19472 0.80124 1.00000
  Al2 Al 0.90264 0.80528 0.19876 1.00000
  Sb1 Sb 0.07198 0.14395 0.40942 1.00000
  Sb2 Sb 0.73085 0.46171 0.79983 1.00000
  Sb3 Sb 0.26915 0.53829 0.20017 1.00000
  Sb4 Sb 0.92802 0.85605 0.59058 1.00000
  Sb5 Sb 0.00000 0.00000 0.00000 1.00000
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