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Na3(PrS2)2

Alexandria ALEX

Alex-ID: agm005693549 · Space group: P-3m1 (#164)

Basic Information

Formula
Na3(PrS2)2
Alex-ID
agm005693549
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
248.19
ų
Cell a
4.1368
Å
Cell b
4.1368
Å
Cell c
16.7480
Å
α angle
90.02
°
β angle
89.98
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3(PrS2)2
Na
3.00 · 33.3%
Pr
2.00 · 22.2%
S
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0523
eV/atom
Formation energy
-1.8503
eV/atom
Corrected total energy
-46.6874
eV
Raw total energy
-44.0335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3103
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

NaPrS2 NaPr3S4 Na2S

Computed at

2023-06-27 11:10:31.444173

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: agm005693549).

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 agm005693549
data_agm005693549
_cell_length_a     4.13684
_cell_length_b     4.13684
_cell_length_c     16.74797
_cell_angle_alpha  90.02150
_cell_angle_beta   89.97850
_cell_angle_gamma  120.01044
_cell_volume       248.18983
_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 0.66633 0.33367 0.39686 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  Na3 Na 0.33367 0.66633 0.60314 1.00000
  Pr1 Pr 0.66698 0.33302 0.79997 1.00000
  Pr2 Pr 0.33302 0.66698 0.20003 1.00000
  S1 S 0.33356 0.66644 0.89397 1.00000
  S2 S 0.99963 0.00037 0.29762 1.00000
  S3 S 0.00037 0.99963 0.70238 1.00000
  S4 S 0.66644 0.33356 0.10603 1.00000
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