Navigation

HEAS Data Platform · Materials Science Database

CeHoO3

Alexandria ALEX

Alex-ID: agm002302736 · Space group: Imma (#74)

Basic Information

Formula
CeHoO3
Alex-ID
agm002302736
Elements
3
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
161.80
ų
Cell a
6.2362
Å
Cell b
6.2359
Å
Cell c
6.2359
Å
α angle
84.35
°
β angle
124.95
°
γ angle
121.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeHoO3
O
6.00 · 60.0%
Ho
2.00 · 20.0%
Ce
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2349
eV/atom
Formation energy
-3.6653
eV/atom
Corrected total energy
-87.4273
eV
Raw total energy
-83.2136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0162
eV
DOS at Fermi level
6.2290
Total magnetisation
1.8760
μB

Additional Information

Prototype ID

ABC3_58_spg167

Decomposition

Ce2O3 Ho2O3

Computed at

2019-01-09 06:44:15

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: agm002302736).

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 agm002302736
data_agm002302736
_cell_length_a     6.23617
_cell_length_b     6.23592
_cell_length_c     6.23592
_cell_angle_alpha  84.34569
_cell_angle_beta   124.95062
_cell_angle_gamma  121.70938
_cell_volume       161.80287
_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
  O1 O 1.00000 0.14540 0.64540 1.00000
  O2 O 0.50000 0.35459 0.35459 1.00000
  O3 O 0.00000 0.85460 0.35460 1.00000
  O4 O 0.50000 0.64541 0.64541 1.00000
  O5 O 0.81839 0.25002 0.06837 1.00000
  O6 O 0.18161 0.74998 0.93163 1.00000
  Ho1 Ho 0.44488 0.25001 0.69488 1.00000
  Ho2 Ho 0.55512 0.74999 0.30512 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.00000 0.50000 0.50000 1.00000
Get direct link