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Cs5CeO5

Alexandria ALEX

Alex-ID: agm003672707 · Space group: C2/m (#12)

Basic Information

Formula
Cs5CeO5
Alex-ID
agm003672707
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
295.67
ų
Cell a
5.8261
Å
Cell b
7.1203
Å
Cell c
8.1595
Å
α angle
105.30
°
β angle
90.00
°
γ angle
114.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5CeO5
Cs
5.00 · 45.5%
Ce
1.00 · 9.1%
O
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1068
eV/atom
Formation energy
-1.9503
eV/atom
Corrected total energy
-56.4603
eV
Raw total energy
-52.9489
eV

Electronic Structure

Indirect band gap
0.0193
eV
Direct band gap
0.0567
eV
DOS at Fermi level
6.8432
Total magnetisation
1.0968
μB

Additional Information

Prototype ID

AB5C5_0_spg12

Decomposition

Cs3O4 Cs4CeO4 Cs2O

Computed at

2022-04-13 08:58:28.613716

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: agm003672707).

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 agm003672707
data_agm003672707
_cell_length_a     5.82608
_cell_length_b     7.12030
_cell_length_c     8.15949
_cell_angle_alpha  105.29692
_cell_angle_beta   90.00000
_cell_angle_gamma  114.14940
_cell_volume       295.66953
_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
  Cs1 Cs 0.67881 0.35762 0.30501 1.00000
  Cs2 Cs 0.67066 0.34132 0.83683 1.00000
  Cs3 Cs 0.00000 0.00000 0.50000 1.00000
  Cs4 Cs 0.32934 0.65868 0.16317 1.00000
  Cs5 Cs 0.32119 0.64238 0.69499 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  O1 O 0.87575 0.75150 0.12685 1.00000
  O2 O 0.87693 0.75386 0.74716 1.00000
  O3 O 0.50000 0.00000 0.00000 1.00000
  O4 O 0.12307 0.24614 0.25284 1.00000
  O5 O 0.12425 0.24850 0.87315 1.00000
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