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Ca2CoSbO6

Alexandria ALEX

Alex-ID: agm005280973 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Ca2CoSbO6
Alex-ID
agm005280973
Elements
4
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
240.38
ų
Cell a
7.6874
Å
Cell b
5.5037
Å
Cell c
5.6816
Å
α angle
89.87
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2CoSbO6
Ca
4.00 · 20.0%
Co
2.00 · 10.0%
Sb
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0346
eV/atom
Formation energy
-2.3964
eV/atom
Corrected total energy
-137.9272
eV
Raw total energy
-125.7517
eV

Electronic Structure

Indirect band gap
0.3751
eV
Direct band gap
0.5466
eV
DOS at Fermi level
-0.0811
Total magnetisation
8.0023
μB

Additional Information

Prototype ID

ABC2D6_6_spg14

Decomposition

Ca2Co3O8 Ca2Sb2O7 Co3O4 CaO

Computed at

2023-05-08 09:34:23.996506

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: agm005280973).

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 agm005280973
data_agm005280973
_cell_length_a     7.68741
_cell_length_b     5.50374
_cell_length_c     5.68156
_cell_angle_alpha  89.87146
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       240.38366
_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 0.75000 0.51801 0.56700 1.00000
  Ca2 Ca 0.25000 0.48199 0.43300 1.00000
  Ca3 Ca 0.75000 0.99152 0.04537 1.00000
  Ca4 Ca 0.25000 0.00848 0.95463 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.00000 0.50000 0.00000 1.00000
  Sb1 Sb 0.50000 0.00000 0.50000 1.00000
  Sb2 Sb 0.00000 0.00000 0.50000 1.00000
  O1 O 0.45200 0.29335 0.69457 1.00000
  O2 O 0.05058 0.19141 0.20820 1.00000
  O3 O 0.95200 0.70665 0.30543 1.00000
  O4 O 0.55058 0.80859 0.79180 1.00000
  O5 O 0.44942 0.19141 0.20820 1.00000
  O6 O 0.94942 0.80859 0.79180 1.00000
  O7 O 0.25000 0.89249 0.53647 1.00000
  O8 O 0.04800 0.29335 0.69457 1.00000
  O9 O 0.75000 0.42216 0.97735 1.00000
  O10 O 0.54800 0.70665 0.30543 1.00000
  O11 O 0.75000 0.10751 0.46353 1.00000
  O12 O 0.25000 0.57784 0.02265 1.00000
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