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YCoSi2

Alexandria ALEX

Alex-ID: agm005496332 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
YCoSi2
Alex-ID
agm005496332
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
137.67
ų
Cell a
12.2599
Å
Cell b
12.2599
Å
Cell c
3.6813
Å
α angle
90.00
°
β angle
90.00
°
γ angle
165.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YCoSi2
Y
2.00 · 25.0%
Co
2.00 · 25.0%
Si
4.00 · 50.0%

Energy & Stability

Energy above hull
0.5496
eV/atom
Formation energy
-0.2356
eV/atom
Corrected total energy
-50.7509
eV
Raw total energy
-50.7509
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0343
eV
DOS at Fermi level
4.0999
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2_7214_spg63

Decomposition

YCoSi2

Computed at

2023-03-19 04:08:43.557745

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: agm005496332).

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 agm005496332
data_agm005496332
_cell_length_a     12.25995
_cell_length_b     12.25995
_cell_length_c     3.68126
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  165.59300
_cell_volume       137.66971
_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
  Y1 Y 0.34989 0.65011 0.75000 1.00000
  Y2 Y 0.65011 0.34989 0.25000 1.00000
  Co1 Co 0.04131 0.95869 0.75000 1.00000
  Co2 Co 0.95869 0.04131 0.25000 1.00000
  Si1 Si 0.46628 0.53372 0.75000 1.00000
  Si2 Si 0.53372 0.46628 0.25000 1.00000
  Si3 Si 0.74100 0.25900 0.75000 1.00000
  Si4 Si 0.25900 0.74100 0.25000 1.00000
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