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Na4Pa3S8

Alexandria ALEX

Alex-ID: agm005706167 · Space group: R-3m (#166)

Basic Information

Formula
Na4Pa3S8
Alex-ID
agm005706167
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
405.78
ų
Cell a
8.0817
Å
Cell b
8.0817
Å
Cell c
8.5577
Å
α angle
61.82
°
β angle
61.82
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Pa3S8
Na
4.00 · 26.7%
Pa
3.00 · 20.0%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0648
eV/atom
Formation energy
-1.8061
eV/atom
Corrected total energy
-93.8840
eV
Raw total energy
-88.5763
eV

Electronic Structure

Indirect band gap
0.0055
eV
Direct band gap
0.0222
eV
DOS at Fermi level
15.2863
Total magnetisation
3.0066
μB

Additional Information

Prototype ID

A3B4C8_7_spg166

Decomposition

Pa2S3 Na3PaS4 PaS2

Computed at

2023-06-29 18:17:09.785631

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: agm005706167).

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 agm005706167
data_agm005706167
_cell_length_a     8.08171
_cell_length_b     8.08171
_cell_length_c     8.55773
_cell_angle_alpha  61.82349
_cell_angle_beta   61.82349
_cell_angle_gamma  60.00001
_cell_volume       405.77504
_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 0.00000 0.00000 1.00000
  Na2 Na 0.35948 0.35948 0.92156 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  Na4 Na 0.64052 0.64052 0.07844 1.00000
  Pa1 Pa 0.50000 0.00000 0.50000 1.00000
  Pa2 Pa 0.00000 0.00000 0.50000 1.00000
  Pa3 Pa 0.00000 0.50000 0.50000 1.00000
  S1 S 0.23358 0.23358 0.29927 1.00000
  S2 S 0.21830 0.74620 0.28929 1.00000
  S3 S 0.74620 0.74620 0.28929 1.00000
  S4 S 0.74620 0.21830 0.28929 1.00000
  S5 S 0.76642 0.76642 0.70073 1.00000
  S6 S 0.78170 0.25380 0.71071 1.00000
  S7 S 0.25380 0.25380 0.71071 1.00000
  S8 S 0.25380 0.78170 0.71071 1.00000
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