Navigation

HEAS Data Platform · Materials Science Database

Ac(Y2Co)6

Alexandria ALEX

Alex-ID: agm006128397 · Space group: Im-3 (#204)

Basic Information

Formula
Ac(Y2Co)6
Alex-ID
agm006128397
Elements
3
Sites
19
Space group
Im-3 (#204)
Crystal system
cubic
Volume
484.21
ų
Cell a
8.5681
Å
Cell b
8.5681
Å
Cell c
8.5681
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(Y2Co)6
Ac
1.00 · 5.3%
Y
12.00 · 63.2%
Co
6.00 · 31.6%

Energy & Stability

Energy above hull
0.0447
eV/atom
Formation energy
-0.1097
eV/atom
Corrected total energy
-126.4927
eV
Raw total energy
-126.4927
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.6040
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB6C12_0_spg204

Decomposition

Y5Co2 YCo Ac

Computed at

2023-08-25 17:10:17.994136

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: agm006128397).

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 agm006128397
data_agm006128397
_cell_length_a     8.56811
_cell_length_b     8.56811
_cell_length_c     8.56811
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       484.21017
_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 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.31183 0.11713 0.80529 1.00000
  Y2 Y 0.31183 0.50654 0.19471 1.00000
  Y3 Y 0.68817 0.49346 0.80529 1.00000
  Y4 Y 0.68817 0.88287 0.19471 1.00000
  Y5 Y 0.11713 0.80529 0.31183 1.00000
  Y6 Y 0.50654 0.19471 0.31183 1.00000
  Y7 Y 0.49346 0.80529 0.68817 1.00000
  Y8 Y 0.88287 0.19471 0.68817 1.00000
  Y9 Y 0.80529 0.31183 0.11713 1.00000
  Y10 Y 0.19471 0.31183 0.50654 1.00000
  Y11 Y 0.80529 0.68817 0.49346 1.00000
  Y12 Y 0.19471 0.68817 0.88287 1.00000
  Co1 Co 0.38846 0.50000 0.88846 1.00000
  Co2 Co 0.61154 0.50000 0.11154 1.00000
  Co3 Co 0.50000 0.88846 0.38846 1.00000
  Co4 Co 0.50000 0.11154 0.61154 1.00000
  Co5 Co 0.88846 0.38846 0.50000 1.00000
  Co6 Co 0.11154 0.61154 0.50000 1.00000
Get direct link