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CoCu2Si

Alexandria ALEX

Alex-ID: agm002893754 · Space group: I-42d (#122)

Basic Information

Formula
CoCu2Si
Alex-ID
agm002893754
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
101.50
ų
Cell a
6.5995
Å
Cell b
6.5995
Å
Cell c
5.2161
Å
α angle
50.76
°
β angle
50.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoCu2Si
Si
2.00 · 25.0%
Co
2.00 · 25.0%
Cu
4.00 · 50.0%

Energy & Stability

Energy above hull
0.5949
eV/atom
Formation energy
0.2906
eV/atom
Corrected total energy
-39.4083
eV
Raw total energy
-39.4083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.7306
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Cu CoSi

Computed at

2017-01-19 09:47:02

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: agm002893754).

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 agm002893754
data_agm002893754
_cell_length_a     6.59946
_cell_length_b     6.59946
_cell_length_c     5.21609
_cell_angle_alpha  50.75733
_cell_angle_beta   50.75733
_cell_angle_gamma  90.00000
_cell_volume       101.49934
_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
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Si2 Si 0.25000 0.75000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.75000 0.25000 0.50000 1.00000
  Cu1 Cu 0.61298 0.12500 0.25000 1.00000
  Cu2 Cu 0.13702 0.62500 0.25000 1.00000
  Cu3 Cu 0.37500 0.38702 0.75000 1.00000
  Cu4 Cu 0.87500 0.86298 0.75000 1.00000
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