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Ce3H4O3

Alexandria ALEX

Alex-ID: agm005679952 · Space group: I-43d (#220)

Basic Information

Formula
Ce3H4O3
Alex-ID
agm005679952
Elements
3
Sites
20
Space group
I-43d (#220)
Crystal system
cubic
Volume
256.04
ų
Cell a
6.9286
Å
Cell b
6.9286
Å
Cell c
6.9286
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3H4O3
Ce
6.00 · 30.0%
H
8.00 · 40.0%
O
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1479
eV/atom
Formation energy
-2.0180
eV/atom
Corrected total energy
-131.6312
eV
Raw total energy
-127.4174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
33.8206
Total magnetisation
4.0450
μB

Additional Information

Prototype ID

A3B3C4_1_spg220

Decomposition

Ce7O12 CeH3 H2

Computed at

2023-06-29 08:24:46.343015

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: agm005679952).

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 agm005679952
data_agm005679952
_cell_length_a     6.92858
_cell_length_b     6.92858
_cell_length_c     6.92858
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       256.04194
_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 0.12500 0.75000 0.37500 1.00000
  Ce2 Ce 0.37500 0.25000 0.12500 1.00000
  Ce3 Ce 0.62500 0.87500 0.25000 1.00000
  Ce4 Ce 0.87500 0.62500 0.75000 1.00000
  Ce5 Ce 0.25000 0.37500 0.62500 1.00000
  Ce6 Ce 0.75000 0.12500 0.87500 1.00000
  H1 H 1.00000 1.00000 0.33361 1.00000
  H2 H 0.50000 0.33361 0.50000 1.00000
  H3 H 0.66639 0.16639 0.16639 1.00000
  H4 H 1.00000 1.00000 0.83361 1.00000
  H5 H 0.83361 0.50000 0.00000 1.00000
  H6 H 0.50000 0.83361 0.50000 1.00000
  H7 H 0.33361 0.50000 0.00000 1.00000
  H8 H 0.16639 0.66639 0.66639 1.00000
  O1 O 0.62500 0.75000 0.87500 1.00000
  O2 O 0.87500 0.25000 0.62500 1.00000
  O3 O 0.12500 0.37500 0.25000 1.00000
  O4 O 0.37500 0.12500 0.75000 1.00000
  O5 O 0.25000 0.87500 0.12500 1.00000
  O6 O 0.75000 0.62500 0.37500 1.00000
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