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Ca4Co

Alexandria ALEX

Alex-ID: agm005545397 · Space group: Ibam (#72)

Basic Information

Formula
Ca4Co
Alex-ID
agm005545397
Elements
2
Sites
10
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
329.64
ų
Cell a
6.3548
Å
Cell b
7.2188
Å
Cell c
8.6463
Å
α angle
114.67
°
β angle
111.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Co
Ca
8.00 · 80.0%
Co
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1135
eV/atom
Formation energy
0.1135
eV/atom
Corrected total energy
-29.1290
eV
Raw total energy
-29.1290
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0291
eV
DOS at Fermi level
9.6535
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB4_410_spg72

Decomposition

Co Ca

Computed at

2023-05-28 22:45:17.546353

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: agm005545397).

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 agm005545397
data_agm005545397
_cell_length_a     6.35483
_cell_length_b     7.21880
_cell_length_c     8.64627
_cell_angle_alpha  114.67399
_cell_angle_beta   111.56109
_cell_angle_gamma  89.99955
_cell_volume       329.63757
_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 0.66218 0.01789 0.32436 1.00000
  Ca2 Ca 0.16218 0.30647 0.32436 1.00000
  Ca3 Ca 0.42779 0.62690 0.85557 1.00000
  Ca4 Ca 0.92778 0.22867 0.85557 1.00000
  Ca5 Ca 0.57221 0.37310 0.14443 1.00000
  Ca6 Ca 0.07222 0.77133 0.14443 1.00000
  Ca7 Ca 0.83782 0.69353 0.67564 1.00000
  Ca8 Ca 0.33782 0.98211 0.67564 1.00000
  Co1 Co 0.74999 0.99999 0.99998 1.00000
  Co2 Co 0.25001 0.00001 0.00002 1.00000
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