Navigation

HEAS Data Platform · Materials Science Database

Ac3Y5Au

Alexandria ALEX

Alex-ID: agm072273009 · Space group: Cm (#8)

Basic Information

Formula
Ac3Y5Au
Alex-ID
agm072273009
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
317.42
ų
Cell a
6.4345
Å
Cell b
6.6022
Å
Cell c
8.7593
Å
α angle
104.94
°
β angle
104.19
°
γ angle
108.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Y5Au
Ac
3.00 · 33.3%
Y
5.00 · 55.6%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1111
eV/atom
Formation energy
-0.1052
eV/atom
Corrected total energy
-48.8645
eV
Raw total energy
-48.8644
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1899
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_872_spg1

Decomposition

Y2Au Ac Y

Computed at

2024-09-25 00:02:01.925482

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: agm072273009).

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 agm072273009
data_agm072273009
_cell_length_a     6.43452
_cell_length_b     6.60224
_cell_length_c     8.75932
_cell_angle_alpha  104.94278
_cell_angle_beta   104.18637
_cell_angle_gamma  108.89494
_cell_volume       317.42393
_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 0.17982 0.03061 0.45924 1.00000
  Ac2 Ac 0.84212 0.71338 0.93552 1.00000
  Ac3 Ac 0.36499 0.23744 0.98260 1.00000
  Y1 Y 0.61403 0.59068 0.45941 1.00000
  Y2 Y 0.22776 0.62768 0.70028 1.00000
  Y3 Y 0.46215 0.82705 0.15724 1.00000
  Y4 Y 0.98630 0.38693 0.21882 1.00000
  Y5 Y 0.76313 0.12840 0.76204 1.00000
  Au1 Au 0.77108 0.22666 0.46001 1.00000
Get direct link