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Na(AsS2)4

Alexandria ALEX

Alex-ID: agm097869342 · Space group: P1 (#1)

Basic Information

Formula
Na(AsS2)4
Alex-ID
agm097869342
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
343.62
ų
Cell a
7.4554
Å
Cell b
7.1460
Å
Cell c
9.7376
Å
α angle
136.02
°
β angle
107.48
°
γ angle
77.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(AsS2)4
Na
1.00 · 7.7%
As
4.00 · 30.8%
S
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1334
eV/atom
Formation energy
-0.5272
eV/atom
Corrected total energy
-59.7906
eV
Raw total energy
-54.4829
eV

Electronic Structure

Indirect band gap
0.3274
eV
Direct band gap
0.4950
eV
DOS at Fermi level
0.1007
Total magnetisation
1.0244
μB

Additional Information

Prototype ID

AB4C8_191_spg2

Decomposition

AsS2 NaAsS2

Computed at

2025-06-22 06:32:56

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: agm097869342).

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 agm097869342
data_agm097869342
_cell_length_a     7.45544
_cell_length_b     7.14602
_cell_length_c     9.73763
_cell_angle_alpha  136.01915
_cell_angle_beta   107.47701
_cell_angle_gamma  77.69944
_cell_volume       343.62227
_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 0.51875 0.18477 0.04124 1.00000
  As1 As 0.99899 0.29530 0.20840 1.00000
  As2 As 0.21771 0.92047 0.38268 1.00000
  As3 As 0.99295 0.30535 0.88020 1.00000
  As4 As 0.80451 0.47666 0.59248 1.00000
  S1 S 0.56466 0.13842 0.33183 1.00000
  S2 S 0.82354 0.51344 0.11521 1.00000
  S3 S 0.69385 0.76274 0.53730 1.00000
  S4 S 0.72529 0.67342 0.86649 1.00000
  S5 S 0.13278 0.02937 0.94011 1.00000
  S6 S 0.34402 0.26834 0.46655 1.00000
  S7 S 0.26423 0.58930 0.06540 1.00000
  S8 S 0.41871 0.84242 0.57211 1.00000
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