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Na3PS4

Alexandria ALEX

Alex-ID: agm003219554 · Space group: P-42_1c (#114)

Alexandria Database API

Basic Information

Formula
Na3PS4
Alex-ID
agm003219554
Elements
3
Sites
16
Space group
P-42_1c (#114)
Crystal system
tetragonal
Volume
350.39
ų
Cell a
7.0053
Å
Cell b
7.0053
Å
Cell c
7.1400
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3PS4
Na
6.00 · 37.5%
P
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2120
eV/atom
Corrected total energy
-71.1453
eV
Raw total energy
-65.8377
eV

Electronic Structure

Indirect band gap
2.2708
eV
Direct band gap
2.2708
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_104_spg114

Decomposition

Na3PS4

Computed at

2021-12-06 10:56:22.894652

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: agm003219554).

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 agm003219554
data_agm003219554
_cell_length_a     7.00532
_cell_length_b     7.00532
_cell_length_c     7.13997
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       350.39032
_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 0.00000 0.50000 0.42060 1.00000
  Na2 Na 0.50000 0.00000 0.57940 1.00000
  Na3 Na 0.50000 0.00000 0.07940 1.00000
  Na4 Na 0.00000 0.50000 0.92060 1.00000
  Na5 Na 0.00000 0.00000 0.00000 1.00000
  Na6 Na 0.50000 0.50000 0.50000 1.00000
  P1 P 0.00000 0.00000 0.50000 1.00000
  P2 P 0.50000 0.50000 0.00000 1.00000
  S1 S 0.31119 0.34848 0.16566 1.00000
  S2 S 0.34848 0.68881 0.83434 1.00000
  S3 S 0.65152 0.31119 0.83434 1.00000
  S4 S 0.81119 0.15152 0.33434 1.00000
  S5 S 0.18881 0.84848 0.33434 1.00000
  S6 S 0.68881 0.65152 0.16566 1.00000
  S7 S 0.15152 0.18881 0.66566 1.00000
  S8 S 0.84848 0.81119 0.66566 1.00000
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