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GdAl5Au2

Alexandria ALEX

Alex-ID: agm002328985 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
GdAl5Au2
Alex-ID
agm002328985
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
151.83
ų
Cell a
4.0917
Å
Cell b
6.5335
Å
Cell c
6.5335
Å
α angle
70.02
°
β angle
71.86
°
γ angle
71.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GdAl5Au2
Gd
1.00 · 12.5%
Au
2.00 · 25.0%
Al
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0651
eV/atom
Formation energy
-0.4689
eV/atom
Corrected total energy
-43.1144
eV
Raw total energy
-43.1144
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
3.6552
Total magnetisation
7.0197
μB

Additional Information

Prototype ID

AB2C5_53_spg71

Decomposition

Gd3Al7Au2 GdAl7Au3

Computed at

2019-02-05 18:43:40

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: agm002328985).

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 agm002328985
data_agm002328985
_cell_length_a     4.09172
_cell_length_b     6.53350
_cell_length_c     6.53350
_cell_angle_alpha  70.01592
_cell_angle_beta   71.86170
_cell_angle_gamma  71.86170
_cell_volume       151.82660
_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
  Au1 Au 0.74071 0.75833 0.75833 1.00000
  Au2 Au 0.25929 0.24167 0.24167 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.64182 0.54559 0.17182 1.00000
  Al3 Al 0.35818 0.45441 0.82818 1.00000
  Al4 Al 0.35818 0.82818 0.45441 1.00000
  Al5 Al 0.64182 0.17182 0.54559 1.00000
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