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Na2PSe4

Alexandria ALEX

Alex-ID: agm005888198 · Space group: Ccce (#68)

Alexandria Database API

Basic Information

Formula
Na2PSe4
Alex-ID
agm005888198
Elements
3
Sites
28
Space group
Ccce (#68)
Crystal system
orthorhombic
Volume
1,018.51
ų
Cell a
12.9405
Å
Cell b
8.9304
Å
Cell c
8.9304
Å
α angle
80.71
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2PSe4
Na
8.00 · 28.6%
P
4.00 · 14.3%
Se
16.00 · 57.1%

Energy & Stability

Energy above hull
0.1633
eV/atom
Formation energy
-0.4414
eV/atom
Corrected total energy
-100.3994
eV
Raw total energy
-100.3994
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
7.0981
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB2C4_3055_spg68

Decomposition

Na2PSe3 Se

Computed at

2023-10-19 11:11:40

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: agm005888198).

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 agm005888198
data_agm005888198
_cell_length_a     12.94046
_cell_length_b     8.93040
_cell_length_c     8.93040
_cell_angle_alpha  80.71495
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1018.50625
_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 0.12596 0.12596 1.00000
  Na2 Na 0.00000 0.18660 0.81340 1.00000
  Na3 Na 0.00000 0.81340 0.18660 1.00000
  Na4 Na 0.50000 0.87404 0.87404 1.00000
  Na5 Na 0.50000 0.68660 0.31340 1.00000
  Na6 Na 0.00000 0.62596 0.62596 1.00000
  Na7 Na 0.50000 0.31340 0.68660 1.00000
  Na8 Na 0.00000 0.37404 0.37404 1.00000
  P1 P 0.05686 0.00000 0.50000 1.00000
  P2 P 0.55686 0.00000 0.50000 1.00000
  P3 P 0.94314 0.50000 0.00000 1.00000
  P4 P 0.44314 0.50000 0.00000 1.00000
  Se1 Se 0.14898 0.18773 0.56398 1.00000
  Se2 Se 0.43790 0.17853 0.41844 1.00000
  Se3 Se 0.93790 0.08156 0.32147 1.00000
  Se4 Se 0.64898 0.06398 0.68773 1.00000
  Se5 Se 0.64898 0.93602 0.31227 1.00000
  Se6 Se 0.93790 0.91844 0.67853 1.00000
  Se7 Se 0.43790 0.82147 0.58156 1.00000
  Se8 Se 0.14898 0.81227 0.43602 1.00000
  Se9 Se 0.35102 0.68773 0.06398 1.00000
  Se10 Se 0.06210 0.67853 0.91844 1.00000
  Se11 Se 0.56210 0.58156 0.82147 1.00000
  Se12 Se 0.85102 0.56398 0.18773 1.00000
  Se13 Se 0.85102 0.43602 0.81227 1.00000
  Se14 Se 0.56210 0.41844 0.17853 1.00000
  Se15 Se 0.06210 0.32147 0.08156 1.00000
  Se16 Se 0.35102 0.31227 0.93602 1.00000
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