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CaTb(CoO3)2

Alexandria ALEX

Alex-ID: agm010765189 · Space group: Pc (#7)

Alexandria Database API

Basic Information

Formula
CaTb(CoO3)2
Alex-ID
agm010765189
Elements
4
Sites
20
Space group
Pc (#7)
Crystal system
monoclinic
Volume
217.28
ų
Cell a
5.5273
Å
Cell b
5.3004
Å
Cell c
9.0780
Å
α angle
54.78
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTb(CoO3)2
Ca
2.00 · 10.0%
Tb
2.00 · 10.0%
Co
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0215
eV/atom
Formation energy
-2.3600
eV/atom
Corrected total energy
-148.4623
eV
Raw total energy
-132.5388
eV

Electronic Structure

Indirect band gap
0.5928
eV
Direct band gap
0.8920
eV
DOS at Fermi level
-0.2295
Total magnetisation
9.8950
μB

Additional Information

Prototype ID

ABC2D6_406_spg14

Decomposition

Co3O4 Ca2Co3O8 CaO Tb2O3

Computed at

2024-05-10 09:41:07.797670

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: agm010765189).

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 agm010765189
data_agm010765189
_cell_length_a     5.52732
_cell_length_b     5.30043
_cell_length_c     9.07799
_cell_angle_alpha  54.78158
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       217.27843
_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 0.19490 0.76359 0.74894 1.00000
  Ca2 Ca 0.80510 0.76359 0.24894 1.00000
  Tb1 Tb 0.68334 0.23269 0.74988 1.00000
  Tb2 Tb 0.31666 0.23269 0.24988 1.00000
  Co1 Co 0.24615 0.99966 0.00014 1.00000
  Co2 Co 0.75385 0.99966 0.50014 1.00000
  Co3 Co 0.24272 0.50196 0.49933 1.00000
  Co4 Co 0.75728 0.50196 0.99933 1.00000
  O1 O 0.27200 0.32922 0.74892 1.00000
  O2 O 0.77000 0.65723 0.75149 1.00000
  O3 O 0.23000 0.65723 0.25149 1.00000
  O4 O 0.72800 0.32922 0.24892 1.00000
  O5 O 0.05820 0.24703 0.04698 1.00000
  O6 O 0.55055 0.75713 0.45664 1.00000
  O7 O 0.46541 0.15271 0.54439 1.00000
  O8 O 0.95420 0.85744 0.95362 1.00000
  O9 O 0.44945 0.75713 0.95664 1.00000
  O10 O 0.94180 0.24703 0.54698 1.00000
  O11 O 0.04580 0.85744 0.45362 1.00000
  O12 O 0.53459 0.15271 0.04439 1.00000
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