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CaCoSi2Tc

Alexandria ALEX

Alex-ID: agm044976826 · Space group: I-4m2 (#119)

Basic Information

Formula
CaCoSi2Tc
Alex-ID
agm044976826
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
82.83
ų
Cell a
5.6967
Å
Cell b
5.6967
Å
Cell c
5.6967
Å
α angle
137.69
°
β angle
137.69
°
γ angle
61.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCoSi2Tc
Ca
1.00 · 20.0%
Co
1.00 · 20.0%
Si
2.00 · 40.0%
Tc
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0175
eV/atom
Formation energy
-0.5314
eV/atom
Corrected total energy
-32.9948
eV
Raw total energy
-32.9948
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
2.4634
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD2_145_spg1

Decomposition

Ca2Si4Tc3 Ca(SiTc2)2 Ca(CoSi)2

Computed at

2025-04-14 00:13:45

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: agm044976826).

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 agm044976826
data_agm044976826
_cell_length_a     5.69668
_cell_length_b     5.69668
_cell_length_c     5.69668
_cell_angle_alpha  137.68677
_cell_angle_beta   137.68677
_cell_angle_gamma  61.38307
_cell_volume       82.83336
_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 0.00000 1.00000
  Co1 Co 0.25000 0.75000 0.50000 1.00000
  Si1 Si 0.13320 0.13320 0.00000 1.00000
  Si2 Si 0.86680 0.86680 1.00000 1.00000
  Tc1 Tc 0.75000 0.25000 0.50000 1.00000
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