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Ca(CoSi)2

Alexandria ALEX

Alex-ID: agm014110863 · Space group: Fddd (#70)

Basic Information

Formula
Ca(CoSi)2
Alex-ID
agm014110863
Elements
3
Sites
10
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
159.34
ų
Cell a
7.7294
Å
Cell b
6.6586
Å
Cell c
5.5179
Å
α angle
78.19
°
β angle
57.48
°
γ angle
44.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(CoSi)2
Ca
2.00 · 20.0%
Co
4.00 · 40.0%
Si
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0371
eV/atom
Formation energy
-0.5758
eV/atom
Corrected total energy
-59.9491
eV
Raw total energy
-59.9491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0290
eV
DOS at Fermi level
4.3656
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2_142_spg140

Decomposition

Ca(CoSi)2

Computed at

2024-08-25 00:10:05.525046

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: agm014110863).

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 agm014110863
data_agm014110863
_cell_length_a     7.72944
_cell_length_b     6.65857
_cell_length_c     5.51789
_cell_angle_alpha  78.19007
_cell_angle_beta   57.48175
_cell_angle_gamma  44.32818
_cell_volume       159.34207
_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 0.50000 0.50000 0.50000 1.00000
  Ca2 Ca 0.75000 0.75000 0.75000 1.00000
  Co1 Co 0.88488 0.88488 0.11512 1.00000
  Co2 Co 0.11512 0.11512 0.88488 1.00000
  Co3 Co 0.13488 0.13488 0.36512 1.00000
  Co4 Co 0.36512 0.36512 0.13488 1.00000
  Si1 Si 0.81495 0.18505 0.81495 1.00000
  Si2 Si 0.18505 0.81495 0.18505 1.00000
  Si3 Si 0.43505 0.06495 0.43505 1.00000
  Si4 Si 0.06495 0.43505 0.06495 1.00000
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