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Na3(PaSe2)4

Alexandria ALEX

Alex-ID: agm005699747 · Space group: C2/m (#12)

Basic Information

Formula
Na3(PaSe2)4
Alex-ID
agm005699747
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
396.35
ų
Cell a
8.2006
Å
Cell b
8.2117
Å
Cell c
8.2117
Å
α angle
89.99
°
β angle
119.55
°
γ angle
119.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3(PaSe2)4
Na
3.00 · 20.0%
Pa
4.00 · 26.7%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0781
eV/atom
Formation energy
-1.2502
eV/atom
Corrected total energy
-88.6304
eV
Raw total energy
-88.6304
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
23.6790
Total magnetisation
5.3463
μB

Additional Information

Prototype ID

A3B4C8_5_spg12

Decomposition

Pa2Se3 Na2PaSe3 NaPa2Se3

Computed at

2023-06-29 18:26:04.636243

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: agm005699747).

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 agm005699747
data_agm005699747
_cell_length_a     8.20064
_cell_length_b     8.21165
_cell_length_c     8.21165
_cell_angle_alpha  89.99230
_cell_angle_beta   119.54596
_cell_angle_gamma  119.54596
_cell_volume       396.34706
_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 0.50000 0.00000 1.00000
  Na2 Na 0.50000 0.00000 0.50000 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  Pa1 Pa 0.50000 0.00000 0.00000 1.00000
  Pa2 Pa 0.00000 0.50000 0.00000 1.00000
  Pa3 Pa 0.00000 0.00000 0.00000 1.00000
  Pa4 Pa 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.48167 0.23350 0.23350 1.00000
  Se2 Se 1.00000 0.74958 0.25042 1.00000
  Se3 Se 0.99783 0.25388 0.25388 1.00000
  Se4 Se 0.50000 0.75065 0.24935 1.00000
  Se5 Se 0.50000 0.24935 0.75065 1.00000
  Se6 Se 0.00217 0.74612 0.74612 1.00000
  Se7 Se 0.00000 0.25042 0.74958 1.00000
  Se8 Se 0.51833 0.76650 0.76650 1.00000
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