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Al3In3PbSe8

Alexandria ALEX

Alex-ID: agm011662826 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Al3In3PbSe8
Alex-ID
agm011662826
Elements
4
Sites
15
Space group
C2 (#5)
Crystal system
monoclinic
Volume
455.68
ų
Cell a
6.5317
Å
Cell b
6.5317
Å
Cell c
11.2948
Å
α angle
78.58
°
β angle
78.58
°
γ angle
77.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3In3PbSe8
Al
3.00 · 20.0%
In
3.00 · 20.0%
Pb
1.00 · 6.7%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1225
eV/atom
Formation energy
-0.5670
eV/atom
Corrected total energy
-59.6832
eV
Raw total energy
-59.6832
eV

Electronic Structure

Indirect band gap
0.5184
eV
Direct band gap
0.6805
eV
DOS at Fermi level
-0.0645
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_57_spg5

Decomposition

InSe AlInSe2 Al2PbSe4

Computed at

2024-04-21 07:28:14.579497

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: agm011662826).

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 agm011662826
data_agm011662826
_cell_length_a     6.53171
_cell_length_b     6.53171
_cell_length_c     11.29482
_cell_angle_alpha  78.58332
_cell_angle_beta   78.58332
_cell_angle_gamma  77.92102
_cell_volume       455.68121
_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
  Al1 Al 0.84364 0.82843 0.23807 1.00000
  Al2 Al 0.17157 0.15636 0.76193 1.00000
  Al3 Al 0.16367 0.83633 0.00000 1.00000
  In1 In 0.76543 0.23457 0.00000 1.00000
  In2 In 0.99716 0.72669 0.63340 1.00000
  In3 In 0.27331 0.00284 0.36660 1.00000
  Pb1 Pb 0.73601 0.26399 0.50000 1.00000
  Se1 Se 0.19549 0.21765 0.96609 1.00000
  Se2 Se 0.66551 0.71613 0.43742 1.00000
  Se3 Se 0.31018 0.77933 0.79538 1.00000
  Se4 Se 0.67174 0.20557 0.23836 1.00000
  Se5 Se 0.78235 0.80451 0.03391 1.00000
  Se6 Se 0.28387 0.33449 0.56258 1.00000
  Se7 Se 0.79443 0.32826 0.76164 1.00000
  Se8 Se 0.22067 0.68982 0.20462 1.00000
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