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Ce(IO3)2

Alexandria ALEX

Alex-ID: agm097104523 · Space group: P1 (#1)

Basic Information

Formula
Ce(IO3)2
Alex-ID
agm097104523
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
173.00
ų
Cell a
4.1934
Å
Cell b
4.2739
Å
Cell c
9.7385
Å
α angle
97.41
°
β angle
89.48
°
γ angle
88.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(IO3)2
Ce
1.00 · 11.1%
I
2.00 · 22.2%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0898
eV/atom
Formation energy
-1.6999
eV/atom
Corrected total energy
-54.0823
eV
Raw total energy
-49.8685
eV

Electronic Structure

Indirect band gap
0.2383
eV
Direct band gap
0.2844
eV
DOS at Fermi level
0.2847
Total magnetisation
0.1115
μB

Additional Information

Prototype ID

AB2C6_1290_spg12

Decomposition

Ce(IO3)4 CeO2 I

Computed at

2025-04-07 04:33:07

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: agm097104523).

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 agm097104523
data_agm097104523
_cell_length_a     4.19339
_cell_length_b     4.27387
_cell_length_c     9.73846
_cell_angle_alpha  97.41318
_cell_angle_beta   89.47976
_cell_angle_gamma  88.53211
_cell_volume       173.00352
_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 0.64481 0.57895 0.20389 1.00000
  I1 I 0.84217 0.01607 0.87893 1.00000
  I2 I 0.59813 0.11539 0.51237 1.00000
  O1 O 0.61034 0.01523 0.04144 1.00000
  O2 O 0.61851 0.66213 0.45617 1.00000
  O3 O 0.14579 0.58079 0.19082 1.00000
  O4 O 0.87335 0.44620 0.90038 1.00000
  O5 O 0.64763 0.12109 0.31380 1.00000
  O6 O 0.51926 0.96415 0.75221 1.00000
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