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Ce2Cr2Se2O5

Alexandria ALEX

Alex-ID: agm002298359 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ce2Cr2Se2O5
Alex-ID
agm002298359
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
182.67
ų
Cell a
3.9540
Å
Cell b
3.9540
Å
Cell c
12.0142
Å
α angle
99.47
°
β angle
99.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Cr2Se2O5
O
5.00 · 45.5%
Cr
2.00 · 18.2%
Se
2.00 · 18.2%
Ce
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2319
eV/atom
Formation energy
-2.4255
eV/atom
Corrected total energy
-89.5671
eV
Raw total energy
-82.0296
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0352
eV
DOS at Fermi level
10.3024
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

A2B2C2D5_7_spg139

Decomposition

CeO2 Cr2Se3 Cr2O3

Computed at

2018-10-25 16:12:46

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: agm002298359).

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 agm002298359
data_agm002298359
_cell_length_a     3.95403
_cell_length_b     3.95403
_cell_length_c     12.01415
_cell_angle_alpha  99.47389
_cell_angle_beta   99.47383
_cell_angle_gamma  90.00044
_cell_volume       182.67404
_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
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.09838 0.59839 0.19683 1.00000
  O3 O 0.40161 0.90162 0.80317 1.00000
  O4 O 0.59839 0.09838 0.19683 1.00000
  O5 O 0.90162 0.40161 0.80317 1.00000
  Cr1 Cr 0.07787 0.07787 0.15576 1.00000
  Cr2 Cr 0.92213 0.92213 0.84424 1.00000
  Se1 Se 0.20620 0.20620 0.41229 1.00000
  Se2 Se 0.79380 0.79380 0.58771 1.00000
  Ce1 Ce 0.34726 0.34726 0.69460 1.00000
  Ce2 Ce 0.65274 0.65274 0.30540 1.00000
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