Navigation

HEAS Data Platform · Materials Science Database

Ce4SeO2

Alexandria ALEX

Alex-ID: agm096611005 · Space group: P2/m (#10)

Basic Information

Formula
Ce4SeO2
Alex-ID
agm096611005
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
156.68
ų
Cell a
6.4076
Å
Cell b
3.7073
Å
Cell c
6.5966
Å
α angle
90.00
°
β angle
89.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4SeO2
Ce
4.00 · 57.1%
Se
1.00 · 14.3%
O
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2714
eV/atom
Formation energy
-2.0935
eV/atom
Corrected total energy
-51.7970
eV
Raw total energy
-50.3924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
18.8753
Total magnetisation
4.3026
μB

Additional Information

Prototype ID

AB2C4_179_spg10

Decomposition

CeSe Ce CeO

Computed at

2025-04-11 10:28:20

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: agm096611005).

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 agm096611005
data_agm096611005
_cell_length_a     6.40755
_cell_length_b     3.70726
_cell_length_c     6.59655
_cell_angle_alpha  90.00000
_cell_angle_beta   89.20261
_cell_angle_gamma  90.00000
_cell_volume       156.68229
_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 0.16821 0.50000 0.69423 1.00000
  Ce2 Ce 0.65453 0.00000 0.71232 1.00000
  Ce3 Ce 0.34547 0.00000 0.28768 1.00000
  Ce4 Ce 0.83179 0.50000 0.30577 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  O1 O 0.00000 0.00000 0.50000 1.00000
  O2 O 0.50000 0.50000 0.50000 1.00000
Get direct link