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Gd3Al2Ga7

Alexandria ALEX

Alex-ID: agm101459119 · Space group: R-3m (#166)

Basic Information

Formula
Gd3Al2Ga7
Alex-ID
agm101459119
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
237.69
ų
Cell a
9.4683
Å
Cell b
9.4683
Å
Cell c
9.4683
Å
α angle
34.09
°
β angle
34.09
°
γ angle
34.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Gd3Al2Ga7
Gd
3.00 · 25.0%
Al
2.00 · 16.7%
Ga
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1094
eV/atom
Formation energy
-0.4119
eV/atom
Corrected total energy
-75.8815
eV
Raw total energy
-75.8815
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0796
Total magnetisation
-7.2919
μB

Additional Information

Prototype ID

A2B3C7_313_spg12

Decomposition

GdAl3 GdGa3

Computed at

2025-05-15 09:30:14

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: agm101459119).

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 agm101459119
data_agm101459119
_cell_length_a     9.46833
_cell_length_b     9.46833
_cell_length_c     9.46833
_cell_angle_alpha  34.08666
_cell_angle_beta   34.08666
_cell_angle_gamma  34.08666
_cell_volume       237.69068
_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 0.85963 0.85963 0.85963 1.00000
  Gd3 Gd 0.14037 0.14037 0.14037 1.00000
  Al1 Al 0.66433 0.66433 0.66433 1.00000
  Al2 Al 0.33567 0.33567 0.33567 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ga2 Ga 0.41265 0.41265 0.92525 1.00000
  Ga3 Ga 0.92525 0.41265 0.41265 1.00000
  Ga4 Ga 0.41265 0.92525 0.41265 1.00000
  Ga5 Ga 0.58735 0.58735 0.07475 1.00000
  Ga6 Ga 0.58735 0.07475 0.58735 1.00000
  Ga7 Ga 0.07475 0.58735 0.58735 1.00000
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