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Ca2Co2Si

Alexandria ALEX

Alex-ID: agm005407128 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca2Co2Si
Alex-ID
agm005407128
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
102.27
ų
Cell a
5.1524
Å
Cell b
5.1524
Å
Cell c
5.1524
Å
α angle
115.45
°
β angle
115.45
°
γ angle
98.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Co2Si
Ca
2.00 · 40.0%
Co
2.00 · 40.0%
Si
1.00 · 20.0%

Energy & Stability

Energy above hull
0.5340
eV/atom
Formation energy
0.2172
eV/atom
Corrected total energy
-22.5886
eV
Raw total energy
-22.5886
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0453
eV
DOS at Fermi level
5.6733
Total magnetisation
0.6178
μB

Additional Information

Prototype ID

AB2C2_25_spg139

Decomposition

CaCoSi Ca Co

Computed at

2023-03-17 21:17:21.611017

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: agm005407128).

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 agm005407128
data_agm005407128
_cell_length_a     5.15242
_cell_length_b     5.15242
_cell_length_c     5.15242
_cell_angle_alpha  115.44659
_cell_angle_beta   115.44659
_cell_angle_gamma  98.08609
_cell_volume       102.27228
_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 0.75000 0.25000 0.50000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  Co1 Co 0.32528 0.32528 0.00000 1.00000
  Co2 Co 0.67472 0.67472 0.00000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
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