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Ce2Se2O

Alexandria ALEX

Alex-ID: agm005828693 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Ce2Se2O
Alex-ID
agm005828693
Elements
3
Sites
10
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
241.98
ų
Cell a
4.0437
Å
Cell b
7.3961
Å
Cell c
8.3395
Å
α angle
90.00
°
β angle
104.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Se2O
Ce
4.00 · 40.0%
Se
4.00 · 40.0%
O
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0585
eV/atom
Formation energy
-2.4895
eV/atom
Corrected total energy
-72.5092
eV
Raw total energy
-71.1046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
23.7642
Total magnetisation
4.0022
μB

Additional Information

Prototype ID

AB2C2_41_spg36

Decomposition

Ce2Se3 Ce2SeO2

Computed at

2023-08-04 05:19:26.045541

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: agm005828693).

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 agm005828693
data_agm005828693
_cell_length_a     4.04370
_cell_length_b     7.39614
_cell_length_c     8.33953
_cell_angle_alpha  90.00000
_cell_angle_beta   104.03071
_cell_angle_gamma  90.00000
_cell_volume       241.97542
_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 0.43555 0.40307 0.87111 1.00000
  Ce2 Ce 0.84037 0.01655 0.68073 1.00000
  Ce3 Ce 0.15963 0.51655 0.31927 1.00000
  Ce4 Ce 0.56445 0.90307 0.12889 1.00000
  Se1 Se 0.96035 0.71146 0.92070 1.00000
  Se2 Se 0.79242 0.40335 0.58485 1.00000
  Se3 Se 0.20758 0.90335 0.41515 1.00000
  Se4 Se 0.03965 0.21146 0.07930 1.00000
  O1 O 0.39328 0.09992 0.78656 1.00000
  O2 O 0.60672 0.59992 0.21344 1.00000
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