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Y2Co3

Alexandria ALEX

Alex-ID: agm002263403 · Space group: Cmce (#64)

Basic Information

Formula
Y2Co3
Alex-ID
agm002263403
Elements
2
Sites
10
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
176.49
ų
Cell a
5.3586
Å
Cell b
5.4102
Å
Cell c
7.0076
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Co3
Y
4.00 · 40.0%
Co
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0009
eV/atom
Formation energy
-0.1806
eV/atom
Corrected total energy
-70.4009
eV
Raw total energy
-70.4009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
10.1989
Total magnetisation
4.6353
μB

Additional Information

Prototype ID

A2B3_60_spg64

Decomposition

Y3Co4 YCo3

Computed at

2018-10-07 21:22:51

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: agm002263403).

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 agm002263403
data_agm002263403
_cell_length_a     5.35865
_cell_length_b     5.41022
_cell_length_c     7.00756
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.68973
_cell_volume       176.48861
_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 0.16341 0.32683 0.59745 1.00000
  Y2 Y 0.83659 0.67317 0.40255 1.00000
  Y3 Y 0.33659 0.67317 0.09745 1.00000
  Y4 Y 0.66341 0.32683 0.90255 1.00000
  Co1 Co 0.50000 0.00000 0.50000 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  Co3 Co 0.66538 0.83083 0.75000 1.00000
  Co4 Co 0.83462 0.16916 0.25000 1.00000
  Co5 Co 0.16538 0.83083 0.75000 1.00000
  Co6 Co 0.33462 0.16916 0.25000 1.00000
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