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CdPb2Se3

Alexandria ALEX

Alex-ID: agm071048880 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
CdPb2Se3
Alex-ID
agm071048880
Elements
3
Sites
24
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,159.90
ų
Cell a
10.5069
Å
Cell b
10.5069
Å
Cell c
10.5069
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdPb2Se3
Cd
4.00 · 16.7%
Pb
8.00 · 33.3%
Se
12.00 · 50.0%

Energy & Stability

Energy above hull
0.3252
eV/atom
Formation energy
-0.2581
eV/atom
Corrected total energy
-81.4429
eV
Raw total energy
-81.4429
eV

Electronic Structure

Indirect band gap
1.5027
eV
Direct band gap
1.5534
eV
DOS at Fermi level
-0.0008
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_6000_spg212

Decomposition

PbSe CdSe

Computed at

2024-08-07 06:46:04.718798

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: agm071048880).

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 agm071048880
data_agm071048880
_cell_length_a     10.50687
_cell_length_b     10.50687
_cell_length_c     10.50687
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1159.89855
_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
  Cd1 Cd 0.62500 0.62500 0.62500 1.00000
  Cd2 Cd 0.87500 0.37500 0.12500 1.00000
  Cd3 Cd 0.37500 0.12500 0.87500 1.00000
  Cd4 Cd 0.12500 0.87500 0.37500 1.00000
  Pb1 Pb 0.30562 0.30562 0.30562 1.00000
  Pb2 Pb 0.19438 0.69438 0.80562 1.00000
  Pb3 Pb 0.69438 0.80562 0.19438 1.00000
  Pb4 Pb 0.80562 0.19438 0.69438 1.00000
  Pb5 Pb 0.55562 0.05562 0.44438 1.00000
  Pb6 Pb 0.94438 0.94438 0.94438 1.00000
  Pb7 Pb 0.05562 0.44438 0.55562 1.00000
  Pb8 Pb 0.44438 0.55562 0.05562 1.00000
  Se1 Se 0.12500 0.70096 0.54904 1.00000
  Se2 Se 0.37500 0.29904 0.04904 1.00000
  Se3 Se 0.87500 0.20096 0.95096 1.00000
  Se4 Se 0.62500 0.79904 0.45096 1.00000
  Se5 Se 0.54904 0.12500 0.70096 1.00000
  Se6 Se 0.04904 0.37500 0.29904 1.00000
  Se7 Se 0.95096 0.87500 0.20096 1.00000
  Se8 Se 0.45096 0.62500 0.79904 1.00000
  Se9 Se 0.70096 0.54904 0.12500 1.00000
  Se10 Se 0.29904 0.04904 0.37500 1.00000
  Se11 Se 0.20096 0.95096 0.87500 1.00000
  Se12 Se 0.79904 0.45096 0.62500 1.00000
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