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Ce2Cu2SeSO2

Alexandria ALEX

Alex-ID: agm011109901 · Space group: P4mm (#99)

Alexandria Database API

Basic Information

Formula
Ce2Cu2SeSO2
Alex-ID
agm011109901
Elements
5
Sites
8
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
134.47
ų
Cell a
3.9387
Å
Cell b
3.9387
Å
Cell c
8.6678
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Cu2SeSO2
Ce
2.00 · 25.0%
Cu
2.00 · 25.0%
Se
1.00 · 12.5%
S
1.00 · 12.5%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0738
eV/atom
Formation energy
-2.1691
eV/atom
Corrected total energy
-55.0749
eV
Raw total energy
-53.0069
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
11.3113
Total magnetisation
2.0032
μB

Additional Information

Prototype ID

ABC2D2E2_10_spg99

Decomposition

Ce4S3O4 CeSeO Cu3Se2 Cu

Computed at

2024-09-06 18:06:40.640285

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: agm011109901).

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 agm011109901
data_agm011109901
_cell_length_a     3.93872
_cell_length_b     3.93872
_cell_length_c     8.66776
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       134.46707
_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 0.50000 0.50000 0.84894 1.00000
  Ce2 Ce 0.00000 0.00000 0.13885 1.00000
  Cu1 Cu 0.00000 0.50000 0.51348 1.00000
  Cu2 Cu 0.50000 0.00000 0.51348 1.00000
  Se1 Se 0.50000 0.50000 0.32726 1.00000
  S1 S 0.00000 0.00000 0.66964 1.00000
  O1 O 0.00000 0.50000 0.99416 1.00000
  O2 O 0.50000 0.00000 0.99416 1.00000
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