Navigation

HEAS Data Platform · Materials Science Database

NaCu2PSe4

Alexandria ALEX

Alex-ID: agm004774083 · Space group: I-42m (#121)

Alexandria Database API

Basic Information

Formula
NaCu2PSe4
Alex-ID
agm004774083
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
184.62
ų
Cell a
6.1371
Å
Cell b
6.1371
Å
Cell c
6.5463
Å
α angle
117.95
°
β angle
117.95
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCu2PSe4
Na
1.00 · 12.5%
Cu
2.00 · 25.0%
P
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0199
eV/atom
Formation energy
-0.3183
eV/atom
Corrected total energy
-31.5574
eV
Raw total energy
-31.5574
eV

Electronic Structure

Indirect band gap
0.6772
eV
Direct band gap
0.7567
eV
DOS at Fermi level
-0.0963
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_34_spg82

Decomposition

Cu3PSe4 CuSe Na2PSe3

Computed at

2023-02-07 14:38:39.982194

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: agm004774083).

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 agm004774083
data_agm004774083
_cell_length_a     6.13711
_cell_length_b     6.13711
_cell_length_c     6.54631
_cell_angle_alpha  117.94577
_cell_angle_beta   117.94577
_cell_angle_gamma  90.01346
_cell_volume       184.61745
_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 0.00023 0.00023 0.00047 1.00000
  Cu1 Cu 0.75003 0.25003 0.50007 1.00000
  Cu2 Cu 0.25003 0.75003 0.50007 1.00000
  P1 P 0.49999 0.49999 0.99997 1.00000
  Se1 Se 0.57224 0.57224 0.72399 1.00000
  Se2 Se 0.42785 0.84817 0.27601 1.00000
  Se3 Se 0.84817 0.42785 0.27601 1.00000
  Se4 Se 0.15176 0.15176 0.72399 1.00000
Get direct link