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CeHoO3

Alexandria ALEX

Alex-ID: agm002302735 · Space group: I4/mcm (#140)

Basic Information

Formula
CeHoO3
Alex-ID
agm002302735
Elements
3
Sites
10
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
159.97
ų
Cell a
6.1319
Å
Cell b
6.1319
Å
Cell c
6.0746
Å
α angle
120.31
°
β angle
120.31
°
γ angle
90.00
°

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
0.5880
eV/atom
Formation energy
-3.3122
eV/atom
Corrected total energy
-83.8964
eV
Raw total energy
-79.6826
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
7.1685
Total magnetisation
1.4968
μB

Additional Information

Prototype ID

ABC3_6_spg140

Decomposition

Ce2O3 Ho2O3

Computed at

2019-01-09 03:51:12

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: agm002302735).

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 agm002302735
data_agm002302735
_cell_length_a     6.13192
_cell_length_b     6.13192
_cell_length_c     6.07461
_cell_angle_alpha  120.31256
_cell_angle_beta   120.31256
_cell_angle_gamma  90.00000
_cell_volume       159.97092
_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 0.64537 0.14537 0.00000 1.00000
  O2 O 0.85463 0.64537 0.00000 1.00000
  O3 O 0.14537 0.35463 0.00000 1.00000
  O4 O 0.35463 0.85463 0.00000 1.00000
  O5 O 0.25000 0.25000 0.50000 1.00000
  O6 O 0.75000 0.75000 0.50000 1.00000
  Ho1 Ho 0.25000 0.75000 0.50000 1.00000
  Ho2 Ho 0.75000 0.25000 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.50000 0.50000 0.00000 1.00000
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