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Na5PaS6

Alexandria ALEX

Alex-ID: agm003676809 · Space group: C2/m (#12)

Basic Information

Formula
Na5PaS6
Alex-ID
agm003676809
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
285.05
ų
Cell a
6.9912
Å
Cell b
7.0694
Å
Cell c
7.0899
Å
α angle
60.10
°
β angle
80.08
°
γ angle
69.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5PaS6
Na
5.00 · 41.7%
Pa
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1398
eV/atom
Formation energy
-1.4412
eV/atom
Corrected total energy
-58.1525
eV
Raw total energy
-54.1717
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
6.5090
Total magnetisation
2.1447
μB

Additional Information

Prototype ID

AB5C6_30_spg12

Decomposition

Na3PaS4 NaS

Computed at

2022-04-09 23:38:49.406203

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: agm003676809).

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 agm003676809
data_agm003676809
_cell_length_a     6.99120
_cell_length_b     7.06936
_cell_length_c     7.08991
_cell_angle_alpha  60.09585
_cell_angle_beta   80.08158
_cell_angle_gamma  69.78810
_cell_volume       285.04915
_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 0.50000 0.17787 0.64426 1.00000
  Na2 Na 0.00000 0.33224 0.33553 1.00000
  Na3 Na 0.50000 0.50000 0.00000 1.00000
  Na4 Na 1.00000 0.66776 0.66447 1.00000
  Na5 Na 0.50000 0.82213 0.35574 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  S1 S 0.76515 0.07839 0.30541 1.00000
  S2 S 0.23485 0.61621 0.30541 1.00000
  S3 S 0.23180 0.22656 0.00000 1.00000
  S4 S 0.76820 0.77344 1.00000 1.00000
  S5 S 0.76515 0.38379 0.69459 1.00000
  S6 S 0.23485 0.92161 0.69459 1.00000
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