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HEAS Data Platform · Materials Science Database

Ba2NaPbS4

Alexandria ALEX

Alex-ID: agm004870331 · Space group: Imma (#74)

Basic Information

Formula
Ba2NaPbS4
Alex-ID
agm004870331
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
461.34
ų
Cell a
8.6320
Å
Cell b
8.6320
Å
Cell c
8.8261
Å
α angle
120.74
°
β angle
120.74
°
γ angle
88.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2NaPbS4
Ba
4.00 · 25.0%
Na
2.00 · 12.5%
Pb
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1167
eV/atom
Formation energy
-1.5985
eV/atom
Corrected total energy
-76.3420
eV
Raw total energy
-71.0343
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5126
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

NaS BaPbS2 BaS

Computed at

2023-01-26 17:51:18.927023

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: agm004870331).

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 agm004870331
data_agm004870331
_cell_length_a     8.63197
_cell_length_b     8.63197
_cell_length_c     8.82606
_cell_angle_alpha  120.74349
_cell_angle_beta   120.74351
_cell_angle_gamma  88.28446
_cell_volume       461.33547
_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
  Ba1 Ba 0.50000 0.00000 0.00000 1.00000
  Ba2 Ba 0.50000 0.00000 0.50000 1.00000
  Ba3 Ba 0.00000 0.00000 0.50000 1.00000
  Ba4 Ba 0.50000 0.50000 1.00000 1.00000
  Na1 Na 0.00000 0.50000 0.00001 1.00000
  Na2 Na 1.00000 0.50000 0.49999 1.00000
  Pb1 Pb 0.50000 0.50000 0.50000 1.00000
  Pb2 Pb 0.99999 0.00000 1.00000 1.00000
  S1 S 0.22950 0.75467 0.99208 1.00000
  S2 S 0.74533 0.27050 0.50792 1.00000
  S3 S 0.25467 0.72949 0.49208 1.00000
  S4 S 0.77052 0.24533 0.00792 1.00000
  S5 S 0.75851 0.74149 0.98536 1.00000
  S6 S 0.75850 0.74149 0.51465 1.00000
  S7 S 0.24149 0.25852 0.48535 1.00000
  S8 S 0.24148 0.25851 0.01465 1.00000
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