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Ac2Ga3Au

Alexandria ALEX

Alex-ID: agm003413005 · Space group: Fmmm (#69)

Basic Information

Formula
Ac2Ga3Au
Alex-ID
agm003413005
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
316.87
ų
Cell a
6.3560
Å
Cell b
6.3560
Å
Cell c
9.0162
Å
α angle
110.14
°
β angle
110.14
°
γ angle
91.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Ga3Au
Ac
4.00 · 33.3%
Ga
6.00 · 50.0%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0206
eV/atom
Formation energy
-0.6824
eV/atom
Corrected total energy
-49.3532
eV
Raw total energy
-49.3532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
9.2913
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_132_spg69

Decomposition

AcGaAu AcGa2

Computed at

2022-02-13 04:14:17.332173

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: agm003413005).

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 agm003413005
data_agm003413005
_cell_length_a     6.35600
_cell_length_b     6.35600
_cell_length_c     9.01621
_cell_angle_alpha  110.14488
_cell_angle_beta   110.14488
_cell_angle_gamma  91.31370
_cell_volume       316.87454
_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 0.25000 0.75000 0.50000 1.00000
  Ac2 Ac 0.73643 0.73643 0.00000 1.00000
  Ac3 Ac 0.75000 0.25000 0.50000 1.00000
  Ac4 Ac 0.26357 0.26357 1.00000 1.00000
  Ga1 Ga 0.32354 0.83944 0.16298 1.00000
  Ga2 Ga 0.16056 0.67646 0.83702 1.00000
  Ga3 Ga 0.67646 0.16056 0.83702 1.00000
  Ga4 Ga 0.83944 0.32354 0.16298 1.00000
  Ga5 Ga 0.16195 0.16195 0.32390 1.00000
  Ga6 Ga 0.83805 0.83805 0.67610 1.00000
  Au1 Au 0.66828 0.66828 0.33657 1.00000
  Au2 Au 0.33172 0.33172 0.66343 1.00000
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