Na5(AlS3)2

Alexandria ALEX

Alex-ID: agm005673474 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Na5(AlS3)2

Alex-ID

agm005673474

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

617.57

Å³

Cell a

7.0447

Cell b

7.0447

Cell c

14.6990

α angle

74.66

β angle

74.66

γ angle

62.94

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na5(AlS3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.0667

eV/atom

Formation energy

-1.3918

eV/atom

Corrected total energy

-113.8888

Raw total energy

-105.9273

Electronic Structure

Indirect band gap

0.4300

Direct band gap

0.4764

DOS at Fermi level

0.6954

Total magnetisation

2.0054

μB

Additional Information

Prototype ID

A2B5C6_4_spg15

Decomposition

NaS2 Na3AlS3 NaAlS2

Computed at

2023-06-20 04:48:57.257810

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: agm005673474).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005673474
data_agm005673474
_cell_length_a     7.04467
_cell_length_b     7.04467
_cell_length_c     14.69902
_cell_angle_alpha  74.65765
_cell_angle_beta   74.65764
_cell_angle_gamma  62.93987
_cell_volume       617.57062
_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 0.70914 0.21525 0.99998 1.00000
  Na2 Na 0.78475 0.29086 0.50002 1.00000
  Na3 Na 0.29086 0.78475 0.00002 1.00000
  Na4 Na 0.21525 0.70914 0.49998 1.00000
  Na5 Na 0.67138 0.99663 0.74008 1.00000
  Na6 Na 0.00337 0.32862 0.75992 1.00000
  Na7 Na 0.32862 0.00337 0.25992 1.00000
  Na8 Na 0.99663 0.67138 0.24008 1.00000
  Na9 Na 0.36100 0.63900 0.75000 1.00000
  Na10 Na 0.63900 0.36100 0.25000 1.00000
  Al1 Al 0.35304 0.11150 0.57734 1.00000
  Al2 Al 0.88850 0.64696 0.92266 1.00000
  Al3 Al 0.64696 0.88850 0.42266 1.00000
  Al4 Al 0.11150 0.35304 0.07734 1.00000
  S1 S 0.06571 0.02772 0.63974 1.00000
  S2 S 0.97228 0.93429 0.86026 1.00000
  S3 S 0.93429 0.97228 0.36026 1.00000
  S4 S 0.02772 0.06571 0.13974 1.00000
  S5 S 0.37693 0.35175 0.63980 1.00000
  S6 S 0.64825 0.62307 0.86020 1.00000
  S7 S 0.62307 0.64825 0.36020 1.00000
  S8 S 0.35175 0.37693 0.13980 1.00000
  S9 S 0.66521 0.79621 0.58171 1.00000
  S10 S 0.20379 0.33479 0.91829 1.00000
  S11 S 0.33479 0.20379 0.41829 1.00000
  S12 S 0.79621 0.66521 0.08171 1.00000

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