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CaCo8

Alexandria ALEX

Alex-ID: agm005503663 · Space group: I4/mmm (#139)

Basic Information

Formula
CaCo8
Alex-ID
agm005503663
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
113.81
ų
Cell a
5.8316
Å
Cell b
5.8316
Å
Cell c
5.8316
Å
α angle
95.86
°
β angle
95.86
°
γ angle
142.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCo8
Ca
1.00 · 11.1%
Co
8.00 · 88.9%

Energy & Stability

Energy above hull
0.2159
eV/atom
Formation energy
0.2159
eV/atom
Corrected total energy
-57.0493
eV
Raw total energy
-57.0493
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
8.6615
Total magnetisation
12.5940
μB

Additional Information

Prototype ID

AB8_5_spg139

Decomposition

Co Ca

Computed at

2023-03-19 12:05:41.880578

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: agm005503663).

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 agm005503663
data_agm005503663
_cell_length_a     5.83155
_cell_length_b     5.83155
_cell_length_c     5.83155
_cell_angle_alpha  95.86155
_cell_angle_beta   95.86155
_cell_angle_gamma  142.72617
_cell_volume       113.80565
_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 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.68916 0.31084 0.00000 1.00000
  Co2 Co 0.31084 0.68916 0.00000 1.00000
  Co3 Co 0.00000 0.64849 0.64849 1.00000
  Co4 Co 0.31084 0.31084 0.62169 1.00000
  Co5 Co 0.64849 0.00000 0.64849 1.00000
  Co6 Co 0.68916 0.68916 0.37831 1.00000
  Co7 Co 0.00000 0.35151 0.35151 1.00000
  Co8 Co 0.35151 0.00000 0.35151 1.00000
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