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NaAsS

Alexandria ALEX

Alex-ID: agm003597682 · Space group: C2/m (#12)

Basic Information

Formula
NaAsS
Alex-ID
agm003597682
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
152.10
ų
Cell a
3.8471
Å
Cell b
5.4239
Å
Cell c
8.3178
Å
α angle
71.41
°
β angle
89.69
°
γ angle
68.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAsS
Na
2.00 · 33.3%
As
2.00 · 33.3%
S
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0910
eV/atom
Formation energy
-0.7944
eV/atom
Corrected total energy
-24.9582
eV
Raw total energy
-23.6313
eV

Electronic Structure

Indirect band gap
0.4527
eV
Direct band gap
0.7374
eV
DOS at Fermi level
-0.0295
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_795_spg12

Decomposition

Na3AsS3 As

Computed at

2022-03-08 00:28:39.064427

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: agm003597682).

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 agm003597682
data_agm003597682
_cell_length_a     3.84709
_cell_length_b     5.42388
_cell_length_c     8.31777
_cell_angle_alpha  71.40665
_cell_angle_beta   89.68694
_cell_angle_gamma  68.73190
_cell_volume       152.09971
_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 0.50111 0.43517 0.52951 1.00000
  Na2 Na 0.68863 0.07319 0.29307 1.00000
  As1 As 0.79581 0.85073 0.97644 1.00000
  As2 As 0.39591 0.65798 0.84613 1.00000
  S1 S 0.23312 0.97946 0.57942 1.00000
  S2 S 0.95658 0.52921 0.24313 1.00000
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