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NaLa(PbSe2)2

Alexandria ALEX

Alex-ID: agm040721676 · Space group: I4/mmm (#139)

Basic Information

Formula
NaLa(PbSe2)2
Alex-ID
agm040721676
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
233.71
ų
Cell a
7.5700
Å
Cell b
7.5700
Å
Cell c
7.5700
Å
α angle
132.16
°
β angle
132.16
°
γ angle
69.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaLa(PbSe2)2
Na
1.00 · 12.5%
La
1.00 · 12.5%
Pb
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
-1.1557
eV/atom
Corrected total energy
-36.8715
eV
Raw total energy
-36.8715
eV

Electronic Structure

Indirect band gap
0.9506
eV
Direct band gap
0.9506
eV
DOS at Fermi level
-0.0026
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_37_spg42

Decomposition

NaLa(PbSe2)2

Computed at

2024-10-28 13:36:36

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: agm040721676).

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 agm040721676
data_agm040721676
_cell_length_a     7.57001
_cell_length_b     7.57001
_cell_length_c     7.57001
_cell_angle_alpha  132.15952
_cell_angle_beta   132.15952
_cell_angle_gamma  69.97720
_cell_volume       233.71155
_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 0.00000 1.00000
  La1 La 0.50000 0.50000 0.00000 1.00000
  Pb1 Pb 0.25000 0.75000 0.50000 1.00000
  Pb2 Pb 0.75000 0.25000 0.50000 1.00000
  Se1 Se 0.00000 0.50000 0.50000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
  Se3 Se 0.74284 0.74284 0.00000 1.00000
  Se4 Se 0.25716 0.25716 0.00000 1.00000
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