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Al2PbSe4

Alexandria ALEX

Alex-ID: agm003451683 · Space group: I4/m (#87)

Alexandria Database API

Basic Information

Formula
Al2PbSe4
Alex-ID
agm003451683
Elements
3
Sites
7
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
197.39
ų
Cell a
6.4362
Å
Cell b
6.4362
Å
Cell c
6.4362
Å
α angle
103.46
°
β angle
103.46
°
γ angle
122.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2PbSe4
Al
2.00 · 28.6%
Pb
1.00 · 14.3%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0660
eV/atom
Formation energy
-0.7289
eV/atom
Corrected total energy
-30.2644
eV
Raw total energy
-30.2644
eV

Electronic Structure

Indirect band gap
1.0527
eV
Direct band gap
1.2931
eV
DOS at Fermi level
-0.0178
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_31_spg87

Decomposition

Al2PbSe4

Computed at

2022-02-15 23:42:57.912304

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: agm003451683).

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 agm003451683
data_agm003451683
_cell_length_a     6.43622
_cell_length_b     6.43622
_cell_length_c     6.43622
_cell_angle_alpha  103.46421
_cell_angle_beta   103.46421
_cell_angle_gamma  122.29808
_cell_volume       197.39480
_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 0.25000 0.75000 0.50000 1.00000
  Al2 Al 0.75000 0.25000 0.50000 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.32367 0.15273 0.47640 1.00000
  Se2 Se 0.84727 0.32367 0.17094 1.00000
  Se3 Se 0.15273 0.67633 0.82906 1.00000
  Se4 Se 0.67633 0.84727 0.52360 1.00000
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