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Na3AlSb3

Alexandria ALEX

Alex-ID: agm003545463 · Space group: C2/m (#12)

Basic Information

Formula
Na3AlSb3
Alex-ID
agm003545463
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
425.46
ų
Cell a
7.0456
Å
Cell b
7.0456
Å
Cell c
8.5947
Å
α angle
91.29
°
β angle
91.29
°
γ angle
93.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3AlSb3
Na
6.00 · 42.9%
Al
2.00 · 14.3%
Sb
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1166
eV/atom
Formation energy
-0.2211
eV/atom
Corrected total energy
-43.2344
eV
Raw total energy
-43.2344
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0295
eV
DOS at Fermi level
2.2957
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_309_spg12

Decomposition

Na2Al2Sb3 Na7Al2Sb5 Sb

Computed at

2022-04-03 03:20:27.762948

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: agm003545463).

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 agm003545463
data_agm003545463
_cell_length_a     7.04557
_cell_length_b     7.04557
_cell_length_c     8.59472
_cell_angle_alpha  91.29402
_cell_angle_beta   91.29402
_cell_angle_gamma  93.81430
_cell_volume       425.46465
_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 0.61078 0.61078 0.37165 1.00000
  Na2 Na 0.16430 0.83570 0.50000 1.00000
  Na3 Na 0.83570 0.16430 0.50000 1.00000
  Na4 Na 0.28114 0.71886 0.00000 1.00000
  Na5 Na 0.71886 0.28114 0.00000 1.00000
  Na6 Na 0.38922 0.38922 0.62835 1.00000
  Al1 Al 0.86197 0.86197 0.87283 1.00000
  Al2 Al 0.13803 0.13803 0.12717 1.00000
  Sb1 Sb 0.86569 0.86569 0.18446 1.00000
  Sb2 Sb 0.84128 0.53605 0.70528 1.00000
  Sb3 Sb 0.53605 0.84128 0.70528 1.00000
  Sb4 Sb 0.15872 0.46395 0.29472 1.00000
  Sb5 Sb 0.46395 0.15872 0.29472 1.00000
  Sb6 Sb 0.13431 0.13431 0.81554 1.00000
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