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Na3(PbSe2)2

Alexandria ALEX

Alex-ID: agm005691109 · Space group: C2/m (#12)

Basic Information

Formula
Na3(PbSe2)2
Alex-ID
agm005691109
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
251.84
ų
Cell a
4.4613
Å
Cell b
6.9065
Å
Cell c
8.6193
Å
α angle
100.60
°
β angle
105.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3(PbSe2)2
Na
3.00 · 33.3%
Pb
2.00 · 22.2%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1299
eV/atom
Formation energy
-0.6599
eV/atom
Corrected total energy
-31.2753
eV
Raw total energy
-31.2753
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5058
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_7_spg12

Decomposition

Na2Se PbSe NaSe

Computed at

2023-06-27 11:29:44.099974

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: agm005691109).

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 agm005691109
data_agm005691109
_cell_length_a     4.46132
_cell_length_b     6.90648
_cell_length_c     8.61930
_cell_angle_alpha  100.59796
_cell_angle_beta   104.99837
_cell_angle_gamma  89.99999
_cell_volume       251.83801
_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 0.11395 0.53003 0.22790 1.00000
  Na2 Na 0.88605 0.46997 0.77210 1.00000
  Na3 Na 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.66188 0.06790 0.32378 1.00000
  Pb2 Pb 0.33812 0.93210 0.67622 1.00000
  Se1 Se 0.49677 0.71350 0.99354 1.00000
  Se2 Se 0.25154 0.27722 0.50311 1.00000
  Se3 Se 0.50323 0.28650 0.00646 1.00000
  Se4 Se 0.74846 0.72278 0.49689 1.00000
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