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Pa4PbSe8

Alexandria ALEX

Alex-ID: agm097928872 · Space group: P-3m1 (#164)

Basic Information

Formula
Pa4PbSe8
Alex-ID
agm097928872
Elements
3
Sites
13
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
423.97
ų
Cell a
8.3929
Å
Cell b
8.3929
Å
Cell c
6.9499
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa4PbSe8
Pa
4.00 · 30.8%
Pb
1.00 · 7.7%
Se
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1198
eV/atom
Formation energy
-1.1523
eV/atom
Corrected total energy
-84.6082
eV
Raw total energy
-84.6082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.2444
Total magnetisation
4.2376
μB

Additional Information

Prototype ID

AB4C8_344_spg12

Decomposition

PaSe2 Pb

Computed at

2025-06-18 18:19:47

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: agm097928872).

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 agm097928872
data_agm097928872
_cell_length_a     8.39294
_cell_length_b     8.39294
_cell_length_c     6.94992
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       423.97332
_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
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Pa2 Pa 0.00000 0.50000 0.00000 1.00000
  Pa3 Pa 0.50000 0.00000 0.00000 1.00000
  Pa4 Pa 0.50000 0.50000 0.00000 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.17168 0.34337 0.77460 1.00000
  Se2 Se 0.17168 0.82832 0.77460 1.00000
  Se3 Se 0.66667 0.33333 0.77739 1.00000
  Se4 Se 0.65663 0.82832 0.77460 1.00000
  Se5 Se 0.34337 0.17168 0.22540 1.00000
  Se6 Se 0.33333 0.66667 0.22261 1.00000
  Se7 Se 0.82832 0.17168 0.22540 1.00000
  Se8 Se 0.82832 0.65663 0.22540 1.00000
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