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Ca3CeTa2(CoO6)2

Alexandria ALEX

Alex-ID: agm010736036 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Ca3CeTa2(CoO6)2
Alex-ID
agm010736036
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
245.88
ų
Cell a
5.4698
Å
Cell b
5.6917
Å
Cell c
7.8984
Å
α angle
90.11
°
β angle
90.63
°
γ angle
90.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3CeTa2(CoO6)2
Ca
3.00 · 15.0%
Ce
1.00 · 5.0%
Ta
2.00 · 10.0%
Co
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0169
eV/atom
Formation energy
-3.1028
eV/atom
Corrected total energy
-171.4466
eV
Raw total energy
-159.2711
eV

Electronic Structure

Indirect band gap
1.0014
eV
Direct band gap
1.0040
eV
DOS at Fermi level
-0.0564
Total magnetisation
6.0337
μB

Additional Information

Prototype ID

AB2C2D3E12_45_spg1

Decomposition

CeO2 Ca4Ta2O9 Ca2Ta2O7 CoO

Computed at

2025-02-28 11:53:29

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: agm010736036).

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 agm010736036
data_agm010736036
_cell_length_a     5.46984
_cell_length_b     5.69169
_cell_length_c     7.89836
_cell_angle_alpha  90.11126
_cell_angle_beta   90.62998
_cell_angle_gamma  90.20719
_cell_volume       245.87952
_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 0.51741 0.55614 0.74529 1.00000
  Ca2 Ca 0.98451 0.05329 0.75090 1.00000
  Ca3 Ca 0.48281 0.44268 0.25363 1.00000
  Ce1 Ce 0.01894 0.93067 0.24560 1.00000
  Ta1 Ta 0.99534 0.49642 0.50870 1.00000
  Ta2 Ta 0.50496 0.00553 0.99093 1.00000
  Co1 Co 0.50174 0.99856 0.49934 1.00000
  Co2 Co 0.99942 0.49882 1.00000 1.00000
  O1 O 0.89552 0.54812 0.25720 1.00000
  O2 O 0.39876 0.96097 0.75761 1.00000
  O3 O 0.10656 0.45861 0.74224 1.00000
  O4 O 0.62289 0.03601 0.24235 1.00000
  O5 O 0.28553 0.70062 0.44385 1.00000
  O6 O 0.79773 0.80966 0.95654 1.00000
  O7 O 0.70337 0.30372 0.54745 1.00000
  O8 O 0.20184 0.18995 0.05889 1.00000
  O9 O 0.18312 0.20417 0.43374 1.00000
  O10 O 0.68633 0.29435 0.94415 1.00000
  O11 O 0.81199 0.78837 0.55395 1.00000
  O12 O 0.30120 0.72334 0.06764 1.00000
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