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Ca2Co

Alexandria ALEX

Alex-ID: agm012901686 · Space group: Cccm (#66)

Basic Information

Formula
Ca2Co
Alex-ID
agm012901686
Elements
2
Sites
12
Space group
Cccm (#66)
Crystal system
orthorhombic
Volume
351.88
ų
Cell a
6.9143
Å
Cell b
6.9143
Å
Cell c
7.7759
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Co
Ca
8.00 · 66.7%
Co
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3890
eV/atom
Formation energy
0.3890
eV/atom
Corrected total energy
-39.8436
eV
Raw total energy
-39.8436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
18.4816
Total magnetisation
3.1796
μB

Additional Information

Prototype ID

AB2_8149_spg15

Decomposition

Co Ca

Computed at

2024-06-28 20:55:05.109040

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: agm012901686).

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 agm012901686
data_agm012901686
_cell_length_a     6.91432
_cell_length_b     6.91432
_cell_length_c     7.77587
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.81436
_cell_volume       351.88378
_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 0.74970 0.25030 0.75000 1.00000
  Ca2 Ca 0.74970 0.25030 0.25000 1.00000
  Ca3 Ca 0.75302 0.75089 0.00000 1.00000
  Ca4 Ca 0.75089 0.75302 0.50000 1.00000
  Ca5 Ca 0.24911 0.24698 0.50000 1.00000
  Ca6 Ca 0.24698 0.24911 0.00000 1.00000
  Ca7 Ca 0.25030 0.74970 0.25000 1.00000
  Ca8 Ca 0.25030 0.74970 0.75000 1.00000
  Co1 Co 0.50000 0.50000 0.75000 1.00000
  Co2 Co 0.00000 0.50000 0.50000 1.00000
  Co3 Co 0.50000 0.50000 0.25000 1.00000
  Co4 Co 0.50000 0.00000 0.00000 1.00000
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