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AcGa3Au2

Alexandria ALEX

Alex-ID: agm003420522 · Space group: C2/m (#12)

Basic Information

Formula
AcGa3Au2
Alex-ID
agm003420522
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
266.85
ų
Cell a
4.4325
Å
Cell b
8.3994
Å
Cell c
8.1022
Å
α angle
112.61
°
β angle
90.00
°
γ angle
105.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcGa3Au2
Ac
2.00 · 16.7%
Ga
6.00 · 50.0%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0726
eV/atom
Formation energy
-0.5247
eV/atom
Corrected total energy
-45.7988
eV
Raw total energy
-45.7988
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
6.5371
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_897_spg12

Decomposition

Ac2Ga5Au3 Ga2Au Ac(GaAu)2

Computed at

2022-02-13 05:00:50.490866

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: agm003420522).

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 agm003420522
data_agm003420522
_cell_length_a     4.43249
_cell_length_b     8.39940
_cell_length_c     8.10222
_cell_angle_alpha  112.60944
_cell_angle_beta   90.00000
_cell_angle_gamma  105.29909
_cell_volume       266.84813
_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 0.85224 0.70447 0.90431 1.00000
  Ac2 Ac 0.14776 0.29553 0.09569 1.00000
  Ga1 Ga 0.32090 0.64180 0.55100 1.00000
  Ga2 Ga 0.98940 0.97880 0.64618 1.00000
  Ga3 Ga 0.63524 0.27049 0.77468 1.00000
  Ga4 Ga 0.36476 0.72951 0.22532 1.00000
  Ga5 Ga 0.01060 0.02120 0.35382 1.00000
  Ga6 Ga 0.67910 0.35820 0.44900 1.00000
  Au1 Au 0.48209 0.96417 0.81463 1.00000
  Au2 Au 0.51791 0.03583 0.18537 1.00000
  Au3 Au 0.82166 0.64333 0.35429 1.00000
  Au4 Au 0.17834 0.35667 0.64571 1.00000
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