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CeHIO2

Alexandria ALEX

Alex-ID: agm005010095 · Space group: P2_1/m (#11)

Basic Information

Formula
CeHIO2
Alex-ID
agm005010095
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
215.18
ų
Cell a
4.1371
Å
Cell b
7.3829
Å
Cell c
7.1095
Å
α angle
97.73
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeHIO2
Ce
2.00 · 20.0%
H
2.00 · 20.0%
I
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1302
eV/atom
Formation energy
-2.3304
eV/atom
Corrected total energy
-64.5845
eV
Raw total energy
-61.7754
eV

Electronic Structure

Indirect band gap
0.9122
eV
Direct band gap
0.9132
eV
DOS at Fermi level
-0.1173
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1748_spg11

Decomposition

CeO2 CeI4 H2O

Computed at

2022-07-04 09:43:08.550159

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: agm005010095).

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 agm005010095
data_agm005010095
_cell_length_a     4.13710
_cell_length_b     7.38288
_cell_length_c     7.10946
_cell_angle_alpha  97.72546
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       215.17884
_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 0.25000 0.66893 0.90748 1.00000
  Ce2 Ce 0.75000 0.33107 0.09252 1.00000
  H1 H 0.25000 0.57171 0.48074 1.00000
  H2 H 0.75000 0.42829 0.51926 1.00000
  I1 I 0.25000 0.08734 0.77737 1.00000
  I2 I 0.75000 0.91266 0.22263 1.00000
  O1 O 0.75000 0.38521 0.38324 1.00000
  O2 O 0.25000 0.61479 0.61676 1.00000
  O3 O 0.75000 0.54427 0.89732 1.00000
  O4 O 0.25000 0.45573 0.10268 1.00000
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