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CaPb2Se3

Alexandria ALEX

Alex-ID: agm091244779 · Space group: P-3m1 (#164)

Basic Information

Formula
CaPb2Se3
Alex-ID
agm091244779
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
173.62
ų
Cell a
4.3317
Å
Cell b
4.3317
Å
Cell c
10.6847
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPb2Se3
Ca
1.00 · 16.7%
Pb
2.00 · 33.3%
Se
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0181
eV/atom
Formation energy
-1.0336
eV/atom
Corrected total energy
-26.0923
eV
Raw total energy
-26.0923
eV

Electronic Structure

Indirect band gap
0.9316
eV
Direct band gap
0.9316
eV
DOS at Fermi level
-0.0014
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_535_spg1

Decomposition

PbSe CaSe

Computed at

2025-04-13 21:19:51

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: agm091244779).

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 agm091244779
data_agm091244779
_cell_length_a     4.33167
_cell_length_b     4.33167
_cell_length_c     10.68471
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       173.62204
_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
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.33333 0.66667 0.82951 1.00000
  Pb2 Pb 0.66667 0.33333 0.17049 1.00000
  Se1 Se 0.33333 0.66667 0.34465 1.00000
  Se2 Se 0.66667 0.33333 0.65535 1.00000
  Se3 Se 0.00000 0.00000 0.00000 1.00000
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