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CaCeHfCrO6

Alexandria ALEX

Alex-ID: agm011492980 · Space group: Pc (#7)

Basic Information

Formula
CaCeHfCrO6
Alex-ID
agm011492980
Elements
5
Sites
20
Space group
Pc (#7)
Crystal system
monoclinic
Volume
251.37
ų
Cell a
5.7040
Å
Cell b
5.5484
Å
Cell c
9.6620
Å
α angle
55.29
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCeHfCrO6
Ca
2.00 · 10.0%
Ce
2.00 · 10.0%
Hf
2.00 · 10.0%
Cr
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0555
eV/atom
Formation energy
-3.4302
eV/atom
Corrected total energy
-183.1283
eV
Raw total energy
-170.6748
eV

Electronic Structure

Indirect band gap
0.0055
eV
Direct band gap
0.0160
eV
DOS at Fermi level
15.3229
Total magnetisation
8.0004
μB

Additional Information

Prototype ID

ABCDE6_48_spg7

Decomposition

CaCr2O4 CaHfO3 Ce11O20 HfO2 Cr

Computed at

2024-05-10 10:07:20.179883

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: agm011492980).

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 agm011492980
data_agm011492980
_cell_length_a     5.70396
_cell_length_b     5.54841
_cell_length_c     9.66201
_cell_angle_alpha  55.29152
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       251.37150
_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
  Ca1 Ca 0.70192 0.76377 0.74898 1.00000
  Ca2 Ca 0.29808 0.76377 0.24898 1.00000
  Ce1 Ce 0.20070 0.23642 0.75081 1.00000
  Ce2 Ce 0.79930 0.23642 0.25081 1.00000
  Hf1 Hf 0.25234 0.49923 0.00084 1.00000
  Hf2 Hf 0.74766 0.49923 0.50084 1.00000
  Cr1 Cr 0.25116 0.99966 0.49968 1.00000
  Cr2 Cr 0.74884 0.99966 0.99968 1.00000
  O1 O 0.71733 0.65389 0.24727 1.00000
  O2 O 0.28267 0.65389 0.74727 1.00000
  O3 O 0.45593 0.85190 0.94904 1.00000
  O4 O 0.54407 0.85190 0.44904 1.00000
  O5 O 0.45082 0.24271 0.55227 1.00000
  O6 O 0.54918 0.24271 0.05227 1.00000
  O7 O 0.95465 0.75802 0.94847 1.00000
  O8 O 0.04535 0.75802 0.44847 1.00000
  O9 O 0.95704 0.15127 0.54990 1.00000
  O10 O 0.04296 0.15127 0.04990 1.00000
  O11 O 0.21736 0.34318 0.25272 1.00000
  O12 O 0.78264 0.34318 0.75272 1.00000
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