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NaPSe3

Alexandria ALEX

Alex-ID: agm005752656 · Space group: P-1 (#2)

Basic Information

Formula
NaPSe3
Alex-ID
agm005752656
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
277.24
ų
Cell a
7.3033
Å
Cell b
6.7704
Å
Cell c
7.4451
Å
α angle
87.22
°
β angle
111.20
°
γ angle
57.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPSe3
Na
2.00 · 20.0%
P
2.00 · 20.0%
Se
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0147
eV/atom
Formation energy
-0.4240
eV/atom
Corrected total energy
-38.6416
eV
Raw total energy
-38.6416
eV

Electronic Structure

Indirect band gap
1.1870
eV
Direct band gap
1.4009
eV
DOS at Fermi level
-0.0017
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_2085_spg2

Decomposition

PSe Na2PSe3 Se

Computed at

2023-07-04 21:05:32.220474

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: agm005752656).

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 agm005752656
data_agm005752656
_cell_length_a     7.30333
_cell_length_b     6.77036
_cell_length_c     7.44506
_cell_angle_alpha  87.22211
_cell_angle_beta   111.19977
_cell_angle_gamma  57.97913
_cell_volume       277.23729
_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 0.99045 0.99230 0.63885 1.00000
  Na2 Na 0.49382 0.91214 0.14311 1.00000
  P1 P 0.68505 0.67594 0.74222 1.00000
  P2 P 0.79977 0.22841 0.04007 1.00000
  Se1 Se 0.54225 0.43598 0.69321 1.00000
  Se2 Se 0.94255 0.46839 0.08912 1.00000
  Se3 Se 0.59664 0.28495 0.20762 1.00000
  Se4 Se 0.38809 0.05346 0.69523 1.00000
  Se5 Se 0.09668 0.85087 0.08704 1.00000
  Se6 Se 0.88808 0.61936 0.57458 1.00000
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