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NaPa(SbS3)2

Alexandria ALEX

Alex-ID: agm004959631 · Space group: R3 (#146)

Basic Information

Formula
NaPa(SbS3)2
Alex-ID
agm004959631
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
277.98
ų
Cell a
7.1241
Å
Cell b
7.1181
Å
Cell c
7.5482
Å
α angle
89.93
°
β angle
118.21
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPa(SbS3)2
Na
1.00 · 10.0%
Pa
1.00 · 10.0%
Sb
2.00 · 20.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0385
eV/atom
Formation energy
-1.2381
eV/atom
Corrected total energy
-56.2079
eV
Raw total energy
-52.2272
eV

Electronic Structure

Indirect band gap
1.5712
eV
Direct band gap
1.5938
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

NaPaS3 Sb2S3

Computed at

2022-07-27 10:09:40.736576

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: agm004959631).

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 agm004959631
data_agm004959631
_cell_length_a     7.12408
_cell_length_b     7.11812
_cell_length_c     7.54819
_cell_angle_alpha  89.93086
_cell_angle_beta   118.20837
_cell_angle_gamma  119.98295
_cell_volume       277.97615
_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 0.00867 0.50413 0.49844 1.00000
  Pa1 Pa 0.97850 0.98866 0.95292 1.00000
  Sb1 Sb 0.62302 0.81111 0.42029 1.00000
  Sb2 Sb 0.63213 0.31568 0.93354 1.00000
  S1 S 0.51072 0.89630 0.67145 1.00000
  S2 S 0.46624 0.11414 0.16117 1.00000
  S3 S 0.82356 0.70863 0.16073 1.00000
  S4 S 0.06080 0.35096 0.16069 1.00000
  S5 S 0.78992 0.61336 0.67212 1.00000
  S6 S 0.07201 0.17470 0.67118 1.00000
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