Navigation

HEAS Data Platform · Materials Science Database

Y(Al2Co)4

Alexandria ALEX

Alex-ID: agm003671844 · Space group: I4/mmm (#139)

Basic Information

Formula
Y(Al2Co)4
Alex-ID
agm003671844
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
185.95
ų
Cell a
5.1091
Å
Cell b
6.5515
Å
Cell c
6.5515
Å
α angle
81.26
°
β angle
67.05
°
γ angle
67.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(Al2Co)4
Y
1.00 · 7.7%
Al
8.00 · 61.5%
Co
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0406
eV/atom
Formation energy
-0.5112
eV/atom
Corrected total energy
-71.5679
eV
Raw total energy
-71.5679
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5538
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB4C8_2_spg139

Decomposition

Y2(Al3Co)3 Al5Co2 AlCo

Computed at

2022-04-20 20:31:19.239700

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: agm003671844).

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 agm003671844
data_agm003671844
_cell_length_a     5.10907
_cell_length_b     6.55149
_cell_length_c     6.55149
_cell_angle_alpha  81.25511
_cell_angle_beta   67.05067
_cell_angle_gamma  67.05067
_cell_volume       185.95159
_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 0.00000 1.00000
  Al1 Al 0.00000 0.33976 0.66024 1.00000
  Al2 Al 1.00000 0.66024 0.33976 1.00000
  Al3 Al 0.33976 0.66024 0.66024 1.00000
  Al4 Al 0.66024 0.33976 0.33976 1.00000
  Al5 Al 0.50000 0.77692 0.22308 1.00000
  Al6 Al 0.50000 0.22308 0.77692 1.00000
  Al7 Al 0.27692 0.22308 0.22308 1.00000
  Al8 Al 0.72308 0.77692 0.77692 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
  Co3 Co 0.00000 0.50000 0.00000 1.00000
  Co4 Co 0.50000 0.50000 0.00000 1.00000
Get direct link