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Na2Pb3Se4

Alexandria ALEX

Alex-ID: agm005688658 · Space group: C2/m (#12)

Basic Information

Formula
Na2Pb3Se4
Alex-ID
agm005688658
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
293.27
ų
Cell a
4.4281
Å
Cell b
7.7060
Å
Cell c
9.2656
Å
α angle
82.11
°
β angle
76.18
°
γ angle
73.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Pb3Se4
Na
2.00 · 22.2%
Pb
3.00 · 33.3%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0313
eV/atom
Formation energy
-0.7001
eV/atom
Corrected total energy
-34.0264
eV
Raw total energy
-34.0264
eV

Electronic Structure

Indirect band gap
1.3276
eV
Direct band gap
1.3276
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_992_spg12

Decomposition

Na2Se PbSe

Computed at

2023-06-27 10:53:56.704921

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: agm005688658).

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 agm005688658
data_agm005688658
_cell_length_a     4.42812
_cell_length_b     7.70598
_cell_length_c     9.26563
_cell_angle_alpha  82.11438
_cell_angle_beta   76.17518
_cell_angle_gamma  73.30260
_cell_volume       293.26740
_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 0.63505 0.09700 0.63290 1.00000
  Na2 Na 0.36495 0.90300 0.36710 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.19680 0.40994 0.19646 1.00000
  Pb3 Pb 0.80320 0.59006 0.80354 1.00000
  Se1 Se 0.76579 0.15747 0.31096 1.00000
  Se2 Se 0.23421 0.84253 0.68904 1.00000
  Se3 Se 0.40522 0.28619 0.90337 1.00000
  Se4 Se 0.59478 0.71381 0.09663 1.00000
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