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Na5Al2S5

Alexandria ALEX

Alex-ID: agm003374151 · Space group: C2/m (#12)

Basic Information

Formula
Na5Al2S5
Alex-ID
agm003374151
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
262.98
ų
Cell a
4.0970
Å
Cell b
6.6499
Å
Cell c
10.5505
Å
α angle
105.13
°
β angle
90.00
°
γ angle
107.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5Al2S5
Na
5.00 · 41.7%
Al
2.00 · 16.7%
S
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1590
eV/atom
Formation energy
-1.2789
eV/atom
Corrected total energy
-50.0709
eV
Raw total energy
-46.7536
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8699
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_0_spg12

Decomposition

Na3AlS3 Al

Computed at

2022-02-08 19:39:35.501620

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: agm003374151).

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 agm003374151
data_agm003374151
_cell_length_a     4.09699
_cell_length_b     6.64985
_cell_length_c     10.55054
_cell_angle_alpha  105.12604
_cell_angle_beta   90.00000
_cell_angle_gamma  107.94182
_cell_volume       262.97698
_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 0.65766 0.31533 0.06559 1.00000
  Na3 Na 0.75464 0.50929 0.37030 1.00000
  Na4 Na 0.24536 0.49071 0.62970 1.00000
  Na5 Na 0.34234 0.68467 0.93441 1.00000
  Al1 Al 0.04643 0.09286 0.79499 1.00000
  Al2 Al 0.95357 0.90714 0.20501 1.00000
  S1 S 0.10513 0.21026 0.37509 1.00000
  S2 S 0.64576 0.29152 0.79488 1.00000
  S3 S 0.35424 0.70848 0.20512 1.00000
  S4 S 0.89487 0.78974 0.62491 1.00000
  S5 S 0.00000 0.00000 0.00000 1.00000
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