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CePbSeO2

Alexandria ALEX

Alex-ID: agm005010020 · Space group: P2_1/m (#11)

Basic Information

Formula
CePbSeO2
Alex-ID
agm005010020
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
212.66
ų
Cell a
4.0687
Å
Cell b
6.8216
Å
Cell c
8.0673
Å
α angle
108.24
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePbSeO2
Ce
2.00 · 20.0%
Pb
2.00 · 20.0%
Se
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2286
eV/atom
Formation energy
-2.3549
eV/atom
Corrected total energy
-69.6479
eV
Raw total energy
-66.8388
eV

Electronic Structure

Indirect band gap
0.8742
eV
Direct band gap
0.8892
eV
DOS at Fermi level
-0.2101
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1753_spg11

Decomposition

CeO2 PbSe

Computed at

2022-07-04 22:26:15.620264

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: agm005010020).

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 agm005010020
data_agm005010020
_cell_length_a     4.06871
_cell_length_b     6.82163
_cell_length_c     8.06733
_cell_angle_alpha  108.23840
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       212.66152
_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 0.25000 0.68021 0.92518 1.00000
  Ce2 Ce 0.75000 0.31979 0.07482 1.00000
  Pb1 Pb 0.25000 0.69830 0.42942 1.00000
  Pb2 Pb 0.75000 0.30170 0.57058 1.00000
  Se1 Se 0.25000 0.05086 0.80867 1.00000
  Se2 Se 0.75000 0.94914 0.19133 1.00000
  O1 O 0.75000 0.48345 0.35696 1.00000
  O2 O 0.25000 0.51655 0.64304 1.00000
  O3 O 0.75000 0.51631 0.89080 1.00000
  O4 O 0.25000 0.48369 0.10920 1.00000
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