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CaCo3

Alexandria ALEX

Alex-ID: agm005491034 · Space group: Cmcm (#63)

Basic Information

Formula
CaCo3
Alex-ID
agm005491034
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
120.75
ų
Cell a
5.3781
Å
Cell b
5.3781
Å
Cell c
4.2546
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCo3
Ca
2.00 · 25.0%
Co
6.00 · 75.0%

Energy & Stability

Energy above hull
0.5617
eV/atom
Formation energy
0.5617
eV/atom
Corrected total energy
-42.2535
eV
Raw total energy
-42.2535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
10.1462
Total magnetisation
8.5411
μB

Additional Information

Prototype ID

AB3_194_spg63

Decomposition

Co Ca

Computed at

2023-03-18 09:35:15.200505

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: agm005491034).

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 agm005491034
data_agm005491034
_cell_length_a     5.37807
_cell_length_b     5.37807
_cell_length_c     4.25461
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.10900
_cell_volume       120.75314
_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 0.40719 0.59281 0.25000 1.00000
  Ca2 Ca 0.59281 0.40719 0.75000 1.00000
  Co1 Co 0.93403 0.06597 0.75000 1.00000
  Co2 Co 0.06597 0.93403 0.25000 1.00000
  Co3 Co 0.05502 0.61842 0.75000 1.00000
  Co4 Co 0.94498 0.38158 0.25000 1.00000
  Co5 Co 0.38158 0.94498 0.75000 1.00000
  Co6 Co 0.61842 0.05502 0.25000 1.00000
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