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Y4AlCo

Alexandria ALEX

Alex-ID: agm005804296 · Space group: P2_1/m (#11)

Basic Information

Formula
Y4AlCo
Alex-ID
agm005804296
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
304.68
ų
Cell a
5.4103
Å
Cell b
6.8564
Å
Cell c
9.0761
Å
α angle
90.00
°
β angle
115.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4AlCo
Y
8.00 · 66.7%
Al
2.00 · 16.7%
Co
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0936
eV/atom
Formation energy
-0.1773
eV/atom
Corrected total energy
-75.5710
eV
Raw total energy
-75.5710
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
12.7169
Total magnetisation
-0.0011
μB

Additional Information

Prototype ID

ABC4_1227_spg11

Decomposition

Y4AlCo

Computed at

2023-07-27 02:12:26.506581

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: agm005804296).

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 agm005804296
data_agm005804296
_cell_length_a     5.41025
_cell_length_b     6.85638
_cell_length_c     9.07612
_cell_angle_alpha  90.00000
_cell_angle_beta   115.18151
_cell_angle_gamma  90.00000
_cell_volume       304.67998
_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 0.56785 0.25000 0.44240 1.00000
  Y2 Y 0.43215 0.75000 0.55760 1.00000
  Y3 Y 0.66151 0.25000 0.87650 1.00000
  Y4 Y 0.33849 0.75000 0.12350 1.00000
  Y5 Y 0.92123 0.01064 0.26021 1.00000
  Y6 Y 0.07877 0.51064 0.73979 1.00000
  Y7 Y 0.92123 0.48936 0.26021 1.00000
  Y8 Y 0.07877 0.98936 0.73979 1.00000
  Al1 Al 0.30298 0.25000 0.07254 1.00000
  Al2 Al 0.69702 0.75000 0.92746 1.00000
  Co1 Co 0.17181 0.25000 0.54194 1.00000
  Co2 Co 0.82819 0.75000 0.45806 1.00000
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