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Ce2Sc2Se2O5

Alexandria ALEX

Alex-ID: agm002298413 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ce2Sc2Se2O5
Alex-ID
agm002298413
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
194.04
ų
Cell a
3.9440
Å
Cell b
3.9440
Å
Cell c
12.7825
Å
α angle
98.88
°
β angle
98.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Sc2Se2O5
Sc
2.00 · 18.2%
O
5.00 · 45.5%
Se
2.00 · 18.2%
Ce
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0559
eV/atom
Formation energy
-3.3020
eV/atom
Corrected total energy
-92.6249
eV
Raw total energy
-89.1135
eV

Electronic Structure

Indirect band gap
0.2230
eV
Direct band gap
0.2232
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C2D5_7_spg139

Decomposition

CeSeO Sc2O3

Computed at

2018-10-25 17:28:49

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: agm002298413).

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 agm002298413
data_agm002298413
_cell_length_a     3.94401
_cell_length_b     3.94401
_cell_length_c     12.78254
_cell_angle_alpha  98.87535
_cell_angle_beta   98.87536
_cell_angle_gamma  89.99956
_cell_volume       194.04423
_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
  Sc1 Sc 0.07582 0.07582 0.15170 1.00000
  Sc2 Sc 0.92418 0.92418 0.84830 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.10787 0.60787 0.21579 1.00000
  O3 O 0.39213 0.89213 0.78421 1.00000
  O4 O 0.60787 0.10787 0.21579 1.00000
  O5 O 0.89213 0.39213 0.78421 1.00000
  Se1 Se 0.21289 0.21289 0.42581 1.00000
  Se2 Se 0.78711 0.78711 0.57419 1.00000
  Ce1 Ce 0.34094 0.34094 0.68176 1.00000
  Ce2 Ce 0.65906 0.65906 0.31824 1.00000
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