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YGa2Co

Alexandria ALEX

Alex-ID: agm003620007 · Space group: Pnma (#62)

Basic Information

Formula
YGa2Co
Alex-ID
agm003620007
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
277.58
ų
Cell a
5.5479
Å
Cell b
6.7401
Å
Cell c
7.4234
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YGa2Co
Y
4.00 · 25.0%
Ga
8.00 · 50.0%
Co
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0300
eV/atom
Formation energy
-0.5152
eV/atom
Corrected total energy
-86.8255
eV
Raw total energy
-86.8255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0282
eV
DOS at Fermi level
10.4255
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2_50_spg62

Decomposition

YGa2Co

Computed at

2022-04-14 07:50:22.354194

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: agm003620007).

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 agm003620007
data_agm003620007
_cell_length_a     5.54788
_cell_length_b     6.74007
_cell_length_c     7.42339
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       277.58364
_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 0.38796 0.25000 0.03899 1.00000
  Y2 Y 0.88796 0.75000 0.46101 1.00000
  Y3 Y 0.61204 0.75000 0.96101 1.00000
  Y4 Y 0.11204 0.25000 0.53899 1.00000
  Ga1 Ga 0.89687 0.05496 0.16882 1.00000
  Ga2 Ga 0.39687 0.94504 0.33118 1.00000
  Ga3 Ga 0.10313 0.55496 0.83118 1.00000
  Ga4 Ga 0.60313 0.44504 0.66882 1.00000
  Ga5 Ga 0.10313 0.94504 0.83118 1.00000
  Ga6 Ga 0.60313 0.05496 0.66882 1.00000
  Ga7 Ga 0.89687 0.44504 0.16882 1.00000
  Ga8 Ga 0.39687 0.55496 0.33118 1.00000
  Co1 Co 0.63891 0.25000 0.38068 1.00000
  Co2 Co 0.13891 0.75000 0.11932 1.00000
  Co3 Co 0.36109 0.75000 0.61932 1.00000
  Co4 Co 0.86109 0.25000 0.88068 1.00000
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