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NaPaSe3

Alexandria ALEX

Alex-ID: agm003705604 · Space group: C2/m (#12)

Basic Information

Formula
NaPaSe3
Alex-ID
agm003705604
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
329.49
ų
Cell a
5.4656
Å
Cell b
7.5921
Å
Cell c
8.6318
Å
α angle
98.94
°
β angle
90.00
°
γ angle
111.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPaSe3
Na
2.00 · 20.0%
Pa
2.00 · 20.0%
Se
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0911
eV/atom
Formation energy
-1.2085
eV/atom
Corrected total energy
-54.6640
eV
Raw total energy
-54.6640
eV

Electronic Structure

Indirect band gap
0.9111
eV
Direct band gap
0.9502
eV
DOS at Fermi level
-0.0921
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1326_spg12

Decomposition

Na3PaSe4 Pa2Se5

Computed at

2022-04-16 06:15:22.631253

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: agm003705604).

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 agm003705604
data_agm003705604
_cell_length_a     5.46558
_cell_length_b     7.59206
_cell_length_c     8.63176
_cell_angle_alpha  98.94460
_cell_angle_beta   90.00000
_cell_angle_gamma  111.09736
_cell_volume       329.49340
_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 0.64364 0.28728 0.41623 1.00000
  Na2 Na 0.35636 0.71272 0.58377 1.00000
  Pa1 Pa 0.87081 0.74162 0.09231 1.00000
  Pa2 Pa 0.12919 0.25838 0.90769 1.00000
  Se1 Se 0.84424 0.68849 0.38737 1.00000
  Se2 Se 0.33007 0.66013 0.05265 1.00000
  Se3 Se 0.93389 0.86779 0.80383 1.00000
  Se4 Se 0.15576 0.31151 0.61263 1.00000
  Se5 Se 0.06611 0.13221 0.19617 1.00000
  Se6 Se 0.66993 0.33987 0.94735 1.00000
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