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AsPbSe3

Alexandria ALEX

Alex-ID: agm002136452 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
AsPbSe3
Alex-ID
agm002136452
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
569.43
ų
Cell a
7.2978
Å
Cell b
7.9511
Å
Cell c
9.8278
Å
α angle
90.00
°
β angle
93.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AsPbSe3
Pb
4.00 · 20.0%
As
4.00 · 20.0%
Se
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0691
eV/atom
Formation energy
-0.2191
eV/atom
Corrected total energy
-79.7009
eV
Raw total energy
-79.7009
eV

Electronic Structure

Indirect band gap
1.0639
eV
Direct band gap
1.1117
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_333_spg14

Decomposition

PbSe Se As2Se3

Computed at

2017-04-10 18:23:26

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: agm002136452).

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 agm002136452
data_agm002136452
_cell_length_a     7.29783
_cell_length_b     7.95111
_cell_length_c     9.82783
_cell_angle_alpha  90.00000
_cell_angle_beta   93.11293
_cell_angle_gamma  90.00000
_cell_volume       569.42658
_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
  Pb1 Pb 0.74951 0.63750 0.54616 1.00000
  Pb2 Pb 0.30287 0.13744 0.51163 1.00000
  Pb3 Pb 0.80287 0.86256 0.01163 1.00000
  Pb4 Pb 0.24951 0.36250 0.04616 1.00000
  As1 As 0.84681 0.13727 0.70879 1.00000
  As2 As 0.34681 0.86273 0.20879 1.00000
  As3 As 0.70576 0.36284 0.84951 1.00000
  As4 As 0.20576 0.63716 0.34951 1.00000
  Se1 Se 0.94586 0.53145 0.22711 1.00000
  Se2 Se 0.94048 0.56523 0.83901 1.00000
  Se3 Se 0.44048 0.43477 0.33901 1.00000
  Se4 Se 0.10669 0.03157 0.83128 1.00000
  Se5 Se 0.89514 0.26392 0.49672 1.00000
  Se6 Se 0.39514 0.73608 0.99672 1.00000
  Se7 Se 0.61221 0.93473 0.71926 1.00000
  Se8 Se 0.60669 0.96843 0.33128 1.00000
  Se9 Se 0.65736 0.23616 0.06154 1.00000
  Se10 Se 0.11221 0.06527 0.21926 1.00000
  Se11 Se 0.15736 0.76384 0.56154 1.00000
  Se12 Se 0.44586 0.46855 0.72711 1.00000
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