Navigation

HEAS Data Platform · Materials Science Database

Na2AsPbS4

Alexandria ALEX

Alex-ID: agm004774541 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
Na2AsPbS4
Alex-ID
agm004774541
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
355.66
ų
Cell a
7.9607
Å
Cell b
7.9606
Å
Cell c
8.0476
Å
α angle
120.36
°
β angle
120.36
°
γ angle
90.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2AsPbS4
Na
4.00 · 25.0%
As
2.00 · 12.5%
Pb
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1248
eV/atom
Formation energy
-0.8699
eV/atom
Corrected total energy
-68.9291
eV
Raw total energy
-63.6214
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
4.8696
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Na3AsS4 NaAsS2 PbS

Computed at

2023-01-26 08:57:27.045643

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: agm004774541).

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 agm004774541
data_agm004774541
_cell_length_a     7.96066
_cell_length_b     7.96064
_cell_length_c     8.04758
_cell_angle_alpha  120.36171
_cell_angle_beta   120.36203
_cell_angle_gamma  90.29682
_cell_volume       355.66033
_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 0.00000 1.00000
  Na2 Na 0.50000 0.00000 0.50000 1.00000
  Na3 Na 0.00000 0.00000 0.50000 1.00000
  Na4 Na 0.50000 0.50000 1.00000 1.00000
  As1 As 0.50000 0.50000 0.50000 1.00000
  As2 As 0.99999 0.00000 1.00000 1.00000
  Pb1 Pb 0.00000 0.50000 0.00001 1.00000
  Pb2 Pb 1.00000 0.50000 0.49999 1.00000
  S1 S 0.23623 0.76977 0.00297 1.00000
  S2 S 0.73023 0.26377 0.49702 1.00000
  S3 S 0.26977 0.73622 0.50298 1.00000
  S4 S 0.76378 0.23023 0.99703 1.00000
  S5 S 0.74920 0.75077 0.97283 1.00000
  S6 S 0.74923 0.75080 0.52716 1.00000
  S7 S 0.25077 0.24921 0.47284 1.00000
  S8 S 0.25080 0.24923 0.02717 1.00000
Get direct link