Navigation

HEAS Data Platform · Materials Science Database

NaAg3S5

Alexandria ALEX

Alex-ID: agm072569698 · Space group: P1 (#1)

Basic Information

Formula
NaAg3S5
Alex-ID
agm072569698
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
215.49
ų
Cell a
4.6073
Å
Cell b
4.7388
Å
Cell c
11.3245
Å
α angle
87.27
°
β angle
119.17
°
γ angle
89.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAg3S5
Na
1.00 · 11.1%
Ag
3.00 · 33.3%
S
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0149
eV/atom
Formation energy
-0.5674
eV/atom
Corrected total energy
-35.6168
eV
Raw total energy
-32.2995
eV

Electronic Structure

Indirect band gap
1.4407
eV
Direct band gap
1.5592
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1096_spg8

Decomposition

AgS2 Na2S5 NaAg3S2

Computed at

2024-09-24 19:18:54.453663

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: agm072569698).

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 agm072569698
data_agm072569698
_cell_length_a     4.60735
_cell_length_b     4.73879
_cell_length_c     11.32449
_cell_angle_alpha  87.27035
_cell_angle_beta   119.16549
_cell_angle_gamma  89.37710
_cell_volume       215.49357
_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 0.97612 0.60730 0.14636 1.00000
  Ag1 Ag 0.76117 0.13536 0.59001 1.00000
  Ag2 Ag 0.25117 0.65706 0.59085 1.00000
  Ag3 Ag 0.99037 0.14839 0.37819 1.00000
  S1 S 0.41154 0.50617 0.43203 1.00000
  S2 S 0.50743 0.95227 0.18628 1.00000
  S3 S 0.55060 0.99776 0.89415 1.00000
  S4 S 0.11890 0.78265 0.76369 1.00000
  S5 S 0.43269 0.21306 0.01843 1.00000
Get direct link