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Na2PaInS4

Alexandria ALEX

Alex-ID: agm004828331 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Na2PaInS4
Alex-ID
agm004828331
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
199.87
ų
Cell a
4.1013
Å
Cell b
7.5840
Å
Cell c
6.8610
Å
α angle
110.52
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2PaInS4
Na
2.00 · 25.0%
Pa
1.00 · 12.5%
In
1.00 · 12.5%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0601
eV/atom
Formation energy
-1.5338
eV/atom
Corrected total energy
-43.6868
eV
Raw total energy
-41.0330
eV

Electronic Structure

Indirect band gap
0.2311
eV
Direct band gap
0.5060
eV
DOS at Fermi level
0.1046
Total magnetisation
0.0434
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

NaPaS3 Na3PaS4 In InS

Computed at

2022-07-17 06:48:04.526850

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: agm004828331).

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 agm004828331
data_agm004828331
_cell_length_a     4.10130
_cell_length_b     7.58395
_cell_length_c     6.86100
_cell_angle_alpha  110.51533
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       199.87058
_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 0.00000 0.50000 1.00000
  Na2 Na 0.00000 0.50000 0.50000 1.00000
  Pa1 Pa 0.50000 0.50000 0.00000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  S1 S 0.50000 0.29123 0.22320 1.00000
  S2 S 0.50000 0.70877 0.77680 1.00000
  S3 S 0.00000 0.28121 0.77333 1.00000
  S4 S 0.00000 0.71879 0.22667 1.00000
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