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GdAl7Au3

Alexandria ALEX

Alex-ID: agm005233401 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
GdAl7Au3
Alex-ID
agm005233401
Elements
3
Sites
22
Space group
R-3c (#167)
Crystal system
trigonal
Volume
402.29
ų
Cell a
8.4683
Å
Cell b
8.4683
Å
Cell c
8.4683
Å
α angle
57.26
°
β angle
57.26
°
γ angle
57.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GdAl7Au3
Gd
2.00 · 9.1%
Al
14.00 · 63.6%
Au
6.00 · 27.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5154
eV/atom
Corrected total energy
-111.6014
eV
Raw total energy
-111.6014
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
3.8127
Total magnetisation
13.9602
μB

Additional Information

Prototype ID

AB3C7_46_spg167

Decomposition

GdAl7Au3

Computed at

2022-12-12 19:57:08.160537

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: agm005233401).

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 agm005233401
data_agm005233401
_cell_length_a     8.46828
_cell_length_b     8.46828
_cell_length_c     8.46828
_cell_angle_alpha  57.25789
_cell_angle_beta   57.25789
_cell_angle_gamma  57.25789
_cell_volume       402.29352
_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
  Gd1 Gd 0.00000 0.00000 0.00000 1.00000
  Gd2 Gd 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.93009 0.14739 0.33229 1.00000
  Al2 Al 0.33229 0.93009 0.14739 1.00000
  Al3 Al 0.14739 0.33229 0.93009 1.00000
  Al4 Al 0.56991 0.16771 0.35261 1.00000
  Al5 Al 0.35261 0.56991 0.16771 1.00000
  Al6 Al 0.16771 0.35261 0.56991 1.00000
  Al7 Al 0.06991 0.85261 0.66771 1.00000
  Al8 Al 0.66771 0.06991 0.85261 1.00000
  Al9 Al 0.75000 0.75000 0.75000 1.00000
  Al10 Al 0.25000 0.25000 0.25000 1.00000
  Al11 Al 0.83229 0.64739 0.43009 1.00000
  Al12 Al 0.64739 0.43009 0.83229 1.00000
  Al13 Al 0.43009 0.83229 0.64739 1.00000
  Al14 Al 0.85261 0.66771 0.06991 1.00000
  Au1 Au 0.25000 0.57244 0.92756 1.00000
  Au2 Au 0.92756 0.25000 0.57244 1.00000
  Au3 Au 0.57244 0.92756 0.25000 1.00000
  Au4 Au 0.75000 0.42756 0.07244 1.00000
  Au5 Au 0.07244 0.75000 0.42756 1.00000
  Au6 Au 0.42756 0.07244 0.75000 1.00000
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