Navigation

HEAS Data Platform · Materials Science Database

Ac3RuAu

Alexandria ALEX

Alex-ID: agm070569657 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Ac3RuAu
Alex-ID
agm070569657
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
656.03
ų
Cell a
4.3734
Å
Cell b
9.4345
Å
Cell c
15.8997
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3RuAu
Ac
12.00 · 60.0%
Ru
4.00 · 20.0%
Au
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-0.4498
eV/atom
Corrected total energy
-108.5102
eV
Raw total energy
-108.5102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0270
eV
DOS at Fermi level
13.6290
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_148_spg62

Decomposition

Ac12Ru3Au5 Ac2Ru Ru

Computed at

2024-12-11 23:45:05

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: agm070569657).

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 agm070569657
data_agm070569657
_cell_length_a     4.37337
_cell_length_b     9.43454
_cell_length_c     15.89966
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       656.03183
_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 0.75000 0.65667 0.04112 1.00000
  Ac2 Ac 0.25000 0.17324 0.70178 1.00000
  Ac3 Ac 0.25000 0.50496 0.39291 1.00000
  Ac4 Ac 0.25000 0.00496 0.10709 1.00000
  Ac5 Ac 0.25000 0.34333 0.95888 1.00000
  Ac6 Ac 0.75000 0.99504 0.89291 1.00000
  Ac7 Ac 0.75000 0.15667 0.45888 1.00000
  Ac8 Ac 0.25000 0.67324 0.79822 1.00000
  Ac9 Ac 0.75000 0.32676 0.20178 1.00000
  Ac10 Ac 0.75000 0.82676 0.29822 1.00000
  Ac11 Ac 0.25000 0.84333 0.54112 1.00000
  Ac12 Ac 0.75000 0.49504 0.60709 1.00000
  Ru1 Ru 0.75000 0.69896 0.45461 1.00000
  Ru2 Ru 0.75000 0.19896 0.04539 1.00000
  Ru3 Ru 0.25000 0.80104 0.95461 1.00000
  Ru4 Ru 0.25000 0.30104 0.54539 1.00000
  Au1 Au 0.25000 0.11164 0.30429 1.00000
  Au2 Au 0.75000 0.88836 0.69571 1.00000
  Au3 Au 0.25000 0.61164 0.19571 1.00000
  Au4 Au 0.75000 0.38836 0.80429 1.00000
Get direct link