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Ce(PbSe2)2

Alexandria ALEX

Alex-ID: agm044504033 · Space group: R-3m (#166)

Basic Information

Formula
Ce(PbSe2)2
Alex-ID
agm044504033
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
223.45
ų
Cell a
14.3373
Å
Cell b
14.3373
Å
Cell c
14.3373
Å
α angle
17.15
°
β angle
17.15
°
γ angle
17.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(PbSe2)2
Ce
1.00 · 14.3%
Pb
2.00 · 28.6%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1204
eV/atom
Formation energy
-0.9070
eV/atom
Corrected total energy
-33.6623
eV
Raw total energy
-33.6623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5461
Total magnetisation
0.5039
μB

Additional Information

Prototype ID

AB2C4_8_spg166

Decomposition

CeSe2 PbSe

Computed at

2025-05-28 20:03:51

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: agm044504033).

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 agm044504033
data_agm044504033
_cell_length_a     14.33725
_cell_length_b     14.33725
_cell_length_c     14.33725
_cell_angle_alpha  17.14506
_cell_angle_beta   17.14506
_cell_angle_gamma  17.14506
_cell_volume       223.45371
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.56583 0.56583 0.56583 1.00000
  Pb2 Pb 0.43417 0.43417 0.43417 1.00000
  Se1 Se 0.86490 0.86490 0.86490 1.00000
  Se2 Se 0.70335 0.70335 0.70335 1.00000
  Se3 Se 0.29665 0.29665 0.29665 1.00000
  Se4 Se 0.13510 0.13510 0.13510 1.00000
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