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Ca6In(CoO4)3

Alexandria ALEX

Alex-ID: agm020837745 · Space group: R32 (#155)

Alexandria Database API

Basic Information

Formula
Ca6In(CoO4)3
Alex-ID
agm020837745
Elements
4
Sites
22
Space group
R32 (#155)
Crystal system
trigonal
Volume
259.29
ų
Cell a
6.3795
Å
Cell b
6.3795
Å
Cell c
6.3795
Å
α angle
91.69
°
β angle
91.69
°
γ angle
91.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6In(CoO4)3
Ca
6.00 · 27.3%
In
1.00 · 4.5%
Co
3.00 · 13.6%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0389
eV/atom
Formation energy
-2.4606
eV/atom
Corrected total energy
-149.7848
eV
Raw total energy
-135.7353
eV

Electronic Structure

Indirect band gap
1.3950
eV
Direct band gap
1.4214
eV
DOS at Fermi level
-0.0002
Total magnetisation
-0.1130
μB

Additional Information

Prototype ID

AB3C6D12_6_spg155

Decomposition

Ca2Co3O8 Co3O4 CaIn2O4 CaO

Computed at

2024-11-10 13:17:42.911716

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: agm020837745).

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 agm020837745
data_agm020837745
_cell_length_a     6.37947
_cell_length_b     6.37947
_cell_length_c     6.37947
_cell_angle_alpha  91.68623
_cell_angle_beta   91.68623
_cell_angle_gamma  91.68623
_cell_volume       259.28527
_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 0.13497 0.86503 0.50000 1.00000
  Ca2 Ca 0.50000 0.13497 0.86503 1.00000
  Ca3 Ca 0.86503 0.50000 0.13497 1.00000
  Ca4 Ca 0.00000 0.37055 0.62945 1.00000
  Ca5 Ca 0.62945 0.00000 0.37055 1.00000
  Ca6 Ca 0.37055 0.62945 0.00000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.74456 0.74456 0.74456 1.00000
  Co2 Co 0.25544 0.25544 0.25544 1.00000
  Co3 Co 0.50000 0.50000 0.50000 1.00000
  O1 O 0.45704 0.77884 0.65892 1.00000
  O2 O 0.65892 0.45704 0.77884 1.00000
  O3 O 0.77884 0.65892 0.45704 1.00000
  O4 O 0.17012 0.30032 0.96282 1.00000
  O5 O 0.96282 0.17012 0.30032 1.00000
  O6 O 0.30032 0.96282 0.17012 1.00000
  O7 O 0.03718 0.69968 0.82988 1.00000
  O8 O 0.82988 0.03718 0.69968 1.00000
  O9 O 0.69968 0.82988 0.03718 1.00000
  O10 O 0.34108 0.22116 0.54296 1.00000
  O11 O 0.54296 0.34108 0.22116 1.00000
  O12 O 0.22116 0.54296 0.34108 1.00000
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