Navigation

HEAS Data Platform · Materials Science Database

Ce(IO4)2

Alexandria ALEX

Alex-ID: agm005994936 · Space group: P-3m1 (#164)

Basic Information

Formula
Ce(IO4)2
Alex-ID
agm005994936
Elements
3
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
227.30
ų
Cell a
6.4854
Å
Cell b
6.3616
Å
Cell c
6.3616
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(IO4)2
Ce
1.00 · 9.1%
I
2.00 · 18.2%
O
8.00 · 72.7%

Energy & Stability

Energy above hull
0.2207
eV/atom
Formation energy
-1.3697
eV/atom
Corrected total energy
-63.7667
eV
Raw total energy
-58.1483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0300
eV
DOS at Fermi level
2.4233
Total magnetisation
1.8746
μB

Additional Information

Prototype ID

AB2C8_3_spg164

Decomposition

Ce(IO3)4 CeO4

Computed at

2023-09-28 05:00:57

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: agm005994936).

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 agm005994936
data_agm005994936
_cell_length_a     6.48539
_cell_length_b     6.36163
_cell_length_c     6.36159
_cell_angle_alpha  120.00017
_cell_angle_beta   90.00102
_cell_angle_gamma  90.00025
_cell_volume       227.30055
_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 0.00000 0.00000 0.99999 1.00000
  I1 I 0.28392 0.33334 0.66667 1.00000
  I2 I 0.71608 0.66666 0.33331 1.00000
  O1 O 0.44007 0.66666 0.33331 1.00000
  O2 O 0.55993 0.33334 0.66667 1.00000
  O3 O 0.80222 0.83132 0.16857 1.00000
  O4 O 0.19778 0.16860 0.33727 1.00000
  O5 O 0.19779 0.66275 0.83133 1.00000
  O6 O 0.19778 0.16868 0.83141 1.00000
  O7 O 0.80222 0.83140 0.66271 1.00000
  O8 O 0.80221 0.33725 0.16866 1.00000
Get direct link