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YCo2

Alexandria ALEX

Alex-ID: agm005503531 · Space group: P-62m (#189)

Basic Information

Formula
YCo2
Alex-ID
agm005503531
Elements
2
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
161.68
ų
Cell a
6.3043
Å
Cell b
6.3043
Å
Cell c
4.6973
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YCo2
Y
3.00 · 33.3%
Co
6.00 · 66.7%

Energy & Stability

Energy above hull
0.6070
eV/atom
Formation energy
0.4377
eV/atom
Corrected total energy
-58.1929
eV
Raw total energy
-58.1929
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
11.9586
Total magnetisation
7.0744
μB

Additional Information

Prototype ID

AB2_1942_spg189

Decomposition

Y3Co4 YCo3

Computed at

2023-03-19 12:36:39.629343

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: agm005503531).

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 agm005503531
data_agm005503531
_cell_length_a     6.30430
_cell_length_b     6.30430
_cell_length_c     4.69729
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       161.67840
_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 0.00000 0.00000 0.50000 1.00000
  Y2 Y 0.33333 0.66667 0.00000 1.00000
  Y3 Y 0.66667 0.33333 0.00000 1.00000
  Co1 Co 0.00000 0.21159 0.00000 1.00000
  Co2 Co 0.00000 0.48089 0.50000 1.00000
  Co3 Co 0.21159 0.00000 0.00000 1.00000
  Co4 Co 0.78841 0.78841 0.00000 1.00000
  Co5 Co 0.48089 0.00000 0.50000 1.00000
  Co6 Co 0.51911 0.51911 0.50000 1.00000
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