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NaPb4Se5

Alexandria ALEX

Alex-ID: agm065338944 · Space group: R-3m (#166)

Basic Information

Formula
NaPb4Se5
Alex-ID
agm065338944
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
288.19
ų
Cell a
18.0686
Å
Cell b
18.0686
Å
Cell c
18.0686
Å
α angle
13.71
°
β angle
13.71
°
γ angle
13.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPb4Se5
Na
1.00 · 10.0%
Pb
4.00 · 40.0%
Se
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0217
eV/atom
Formation energy
-0.5951
eV/atom
Corrected total energy
-39.5561
eV
Raw total energy
-39.5561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0721
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_820_spg2

Decomposition

PbSe NaSe

Computed at

2024-12-05 12:37:11.371491

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: agm065338944).

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 agm065338944
data_agm065338944
_cell_length_a     18.06859
_cell_length_b     18.06859
_cell_length_c     18.06859
_cell_angle_alpha  13.70646
_cell_angle_beta   13.70646
_cell_angle_gamma  13.70646
_cell_volume       288.18688
_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 0.50000 1.00000
  Pb1 Pb 0.89680 0.89680 0.89680 1.00000
  Pb2 Pb 0.29907 0.29907 0.29907 1.00000
  Pb3 Pb 0.70093 0.70093 0.70093 1.00000
  Pb4 Pb 0.10320 0.10320 0.10320 1.00000
  Se1 Se 0.39957 0.39957 0.39957 1.00000
  Se2 Se 0.00000 0.00000 0.00000 1.00000
  Se3 Se 0.60043 0.60043 0.60043 1.00000
  Se4 Se 0.80021 0.80021 0.80021 1.00000
  Se5 Se 0.19979 0.19979 0.19979 1.00000
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