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AcYAu

Alexandria ALEX

Alex-ID: agm005661335 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
AcYAu
Alex-ID
agm005661335
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
380.44
ų
Cell a
6.4649
Å
Cell b
9.4832
Å
Cell c
8.0928
Å
α angle
129.93
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcYAu
Ac
4.00 · 33.3%
Y
4.00 · 33.3%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0695
eV/atom
Formation energy
-0.5339
eV/atom
Corrected total energy
-61.8024
eV
Raw total energy
-61.8024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0455
eV
DOS at Fermi level
13.8815
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7334_spg14

Decomposition

Y2Au Ac7Au3 AcAu

Computed at

2023-06-18 14:47:42.317157

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: agm005661335).

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 agm005661335
data_agm005661335
_cell_length_a     6.46485
_cell_length_b     9.48323
_cell_length_c     8.09280
_cell_angle_alpha  129.93417
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       380.43980
_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 0.35706 0.12631 0.78412 1.00000
  Ac2 Ac 0.64294 0.87369 0.21588 1.00000
  Ac3 Ac 0.85706 0.37369 0.71588 1.00000
  Ac4 Ac 0.14294 0.62631 0.28412 1.00000
  Y1 Y 0.83752 0.19916 0.12949 1.00000
  Y2 Y 0.66248 0.69916 0.62949 1.00000
  Y3 Y 0.16248 0.80084 0.87051 1.00000
  Y4 Y 0.33752 0.30084 0.37051 1.00000
  Au1 Au 0.37929 0.51083 0.83744 1.00000
  Au2 Au 0.62071 0.48917 0.16256 1.00000
  Au3 Au 0.12071 0.01083 0.33744 1.00000
  Au4 Au 0.87929 0.98917 0.66256 1.00000
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