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NaP2SeO8

Alexandria ALEX

Alex-ID: agm004874033 · Space group: C2/m (#12)

Basic Information

Formula
NaP2SeO8
Alex-ID
agm004874033
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
156.82
ų
Cell a
4.7850
Å
Cell b
4.7850
Å
Cell c
7.4876
Å
α angle
89.81
°
β angle
89.81
°
γ angle
66.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaP2SeO8
Na
1.00 · 8.3%
P
2.00 · 16.7%
Se
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0915
eV/atom
Formation energy
-2.0405
eV/atom
Corrected total energy
-79.7811
eV
Raw total energy
-74.1628
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8726
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_820_spg12

Decomposition

NaPO4 P2Se3O11 NaPO3 P2O5

Computed at

2023-01-06 04:24:36.942134

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: agm004874033).

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 agm004874033
data_agm004874033
_cell_length_a     4.78501
_cell_length_b     4.78501
_cell_length_c     7.48761
_cell_angle_alpha  89.81147
_cell_angle_beta   89.81147
_cell_angle_gamma  66.16664
_cell_volume       156.81823
_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 0.00000 0.00000 0.50000 1.00000
  P1 P 0.64632 0.64632 0.21179 1.00000
  P2 P 0.35368 0.35368 0.78821 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  O1 O 0.71532 0.22698 0.80660 1.00000
  O2 O 0.76093 0.76093 0.04140 1.00000
  O3 O 0.72537 0.72537 0.39119 1.00000
  O4 O 0.27463 0.27463 0.60881 1.00000
  O5 O 0.23907 0.23907 0.95860 1.00000
  O6 O 0.22698 0.71532 0.80660 1.00000
  O7 O 0.77302 0.28468 0.19340 1.00000
  O8 O 0.28468 0.77302 0.19340 1.00000
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