Navigation

HEAS Data Platform · Materials Science Database

AcYCo

Alexandria ALEX

Alex-ID: agm005678374 · Space group: R-3m (#166)

Basic Information

Formula
AcYCo
Alex-ID
agm005678374
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
181.63
ų
Cell a
4.1315
Å
Cell b
4.1341
Å
Cell c
12.5111
Å
α angle
80.41
°
β angle
90.01
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcYCo
Ac
2.00 · 33.3%
Y
2.00 · 33.3%
Co
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0874
eV/atom
Formation energy
-0.0383
eV/atom
Corrected total energy
-35.6201
eV
Raw total energy
-35.6201
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0394
eV
DOS at Fermi level
4.8993
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC_2960_spg1

Decomposition

YCo Ac

Computed at

2023-06-19 08:43:25.916193

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: agm005678374).

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 agm005678374
data_agm005678374
_cell_length_a     4.13152
_cell_length_b     4.13407
_cell_length_c     12.51113
_cell_angle_alpha  80.41439
_cell_angle_beta   90.00857
_cell_angle_gamma  60.01536
_cell_volume       181.63371
_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
  Ac1 Ac 0.74037 0.39047 0.36993 1.00000
  Ac2 Ac 0.97221 0.92700 0.06330 1.00000
  Y1 Y 0.15196 0.56735 0.60447 1.00000
  Y2 Y 0.56066 0.75014 0.82876 1.00000
  Co1 Co 0.44867 0.97373 0.49649 1.00000
  Co2 Co 0.26395 0.34376 0.93674 1.00000
Get direct link