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CaCo

Alexandria ALEX

Alex-ID: agm004448643 · Space group: Cmmm (#65)

Basic Information

Formula
CaCo
Alex-ID
agm004448643
Elements
2
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
284.53
ų
Cell a
17.4124
Å
Cell b
3.7994
Å
Cell c
4.3008
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCo
Ca
6.00 · 50.0%
Co
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3884
eV/atom
Formation energy
0.3884
eV/atom
Corrected total energy
-50.0945
eV
Raw total energy
-50.0945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
14.9114
Total magnetisation
6.3904
μB

Additional Information

Prototype ID

AB_2269_spg65

Decomposition

Co Ca

Computed at

2022-05-29 14:54:25.358917

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: agm004448643).

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 agm004448643
data_agm004448643
_cell_length_a     17.41240
_cell_length_b     3.79943
_cell_length_c     4.30076
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       284.52622
_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 0.66049 0.00000 0.50000 1.00000
  Ca2 Ca 0.33951 0.00000 0.50000 1.00000
  Ca3 Ca 0.16049 0.50000 0.50000 1.00000
  Ca4 Ca 0.83951 0.50000 0.50000 1.00000
  Ca5 Ca 0.00000 0.00000 0.00000 1.00000
  Ca6 Ca 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.78073 0.00000 0.00000 1.00000
  Co2 Co 0.21927 0.00000 0.00000 1.00000
  Co3 Co 0.28073 0.50000 0.00000 1.00000
  Co4 Co 0.71927 0.50000 0.00000 1.00000
  Co5 Co 0.50000 0.00000 0.50000 1.00000
  Co6 Co 0.00000 0.50000 0.50000 1.00000
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