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YCo2Cu3

Alexandria ALEX

Alex-ID: agm032189315 · Space group: Cmmm (#65)

Basic Information

Formula
YCo2Cu3
Alex-ID
agm032189315
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
86.40
ų
Cell a
5.0231
Å
Cell b
5.0231
Å
Cell c
4.0607
Å
α angle
90.00
°
β angle
90.00
°
γ angle
122.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YCo2Cu3
Y
1.00 · 16.7%
Co
2.00 · 33.3%
Cu
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0627
eV/atom
Formation energy
-0.0679
eV/atom
Corrected total energy
-33.5977
eV
Raw total energy
-33.5977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
5.2722
Total magnetisation
2.0353
μB

Additional Information

Prototype ID

AB2C3_495_spg1

Decomposition

Y2Co17 YCu5 YCu2

Computed at

2024-09-13 13:12:30.793273

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: agm032189315).

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 agm032189315
data_agm032189315
_cell_length_a     5.02308
_cell_length_b     5.02308
_cell_length_c     4.06071
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  122.51672
_cell_volume       86.39556
_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 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.00000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
  Cu1 Cu 0.17424 0.82576 0.00000 1.00000
  Cu2 Cu 0.82576 0.17424 0.00000 1.00000
  Cu3 Cu 0.00000 0.00000 0.50000 1.00000
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