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Na(PaS2)4

Alexandria ALEX

Alex-ID: agm097789004 · Space group: P-3m1 (#164)

Basic Information

Formula
Na(PaS2)4
Alex-ID
agm097789004
Elements
3
Sites
13
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
402.54
ų
Cell a
8.0255
Å
Cell b
8.0255
Å
Cell c
7.2163
Å
α angle
90.04
°
β angle
89.96
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(PaS2)4
Na
1.00 · 7.7%
Pa
4.00 · 30.8%
S
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1005
eV/atom
Formation energy
-1.9151
eV/atom
Corrected total energy
-97.2291
eV
Raw total energy
-91.9214
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
20.4775
Total magnetisation
5.0412
μB

Additional Information

Prototype ID

AB4C8_1818_spg164

Decomposition

Pa2S3 Na3PaS4 PaS2

Computed at

2025-06-17 01:02:45

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: agm097789004).

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 agm097789004
data_agm097789004
_cell_length_a     8.02553
_cell_length_b     8.02553
_cell_length_c     7.21627
_cell_angle_alpha  90.04378
_cell_angle_beta   89.95622
_cell_angle_gamma  119.99626
_cell_volume       402.53822
_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 0.00054 0.00054 0.00000 1.00000
  Pa1 Pa 0.00113 0.00113 0.50000 1.00000
  Pa2 Pa 0.00113 0.50108 0.50022 1.00000
  Pa3 Pa 0.50106 0.50106 0.50000 1.00000
  Pa4 Pa 0.50108 0.00113 0.49978 1.00000
  S1 S 0.83693 0.16548 0.29469 1.00000
  S2 S 0.83687 0.67220 0.29483 1.00000
  S3 S 0.33439 0.66753 0.30279 1.00000
  S4 S 0.32991 0.16538 0.29459 1.00000
  S5 S 0.67220 0.83687 0.70517 1.00000
  S6 S 0.66753 0.33439 0.69721 1.00000
  S7 S 0.16538 0.32991 0.70541 1.00000
  S8 S 0.16548 0.83693 0.70531 1.00000
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