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Ce2SeO

Alexandria ALEX

Alex-ID: agm003615596 · Space group: I4_1/amd (#141)

Basic Information

Formula
Ce2SeO
Alex-ID
agm003615596
Elements
3
Sites
16
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
337.23
ų
Cell a
5.6300
Å
Cell b
5.6299
Å
Cell c
10.6394
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2SeO
Ce
8.00 · 50.0%
Se
4.00 · 25.0%
O
4.00 · 25.0%

Energy & Stability

Energy above hull
0.2512
eV/atom
Formation energy
-2.2716
eV/atom
Corrected total energy
-117.6125
eV
Raw total energy
-114.8033
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
36.0983
Total magnetisation
4.0613
μB

Additional Information

Prototype ID

ABC2_8236_spg46

Decomposition

CeSe CeO

Computed at

2022-04-29 10:37:45.934046

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: agm003615596).

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 agm003615596
data_agm003615596
_cell_length_a     5.63000
_cell_length_b     5.62990
_cell_length_c     10.63943
_cell_angle_alpha  90.00130
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       337.23118
_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 0.75033 0.00003 0.89864 1.00000
  Ce2 Ce 0.24967 0.99997 0.10136 1.00000
  Ce3 Ce 0.75033 0.49997 0.60136 1.00000
  Ce4 Ce 0.24967 0.50003 0.39864 1.00000
  Ce5 Ce 0.75046 0.50001 0.14862 1.00000
  Ce6 Ce 0.24954 0.49999 0.85138 1.00000
  Ce7 Ce 0.75046 0.99999 0.35138 1.00000
  Ce8 Ce 0.24954 0.00001 0.64862 1.00000
  Se1 Se 0.25046 0.00003 0.37499 1.00000
  Se2 Se 0.74954 0.99997 0.62501 1.00000
  Se3 Se 0.25046 0.49997 0.12501 1.00000
  Se4 Se 0.74954 0.50003 0.87499 1.00000
  O1 O 0.24919 0.50005 0.62502 1.00000
  O2 O 0.75081 0.49995 0.37498 1.00000
  O3 O 0.24919 0.99995 0.87498 1.00000
  O4 O 0.75081 0.00005 0.12502 1.00000
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