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GdErAl6

Alexandria ALEX

Alex-ID: agm003232002 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
GdErAl6
Alex-ID
agm003232002
Elements
3
Sites
24
Space group
R3m (#160)
Crystal system
trigonal
Volume
465.30
ų
Cell a
14.5327
Å
Cell b
14.5327
Å
Cell c
14.5327
Å
α angle
24.53
°
β angle
24.53
°
γ angle
24.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GdErAl6
Gd
3.00 · 12.5%
Al
18.00 · 75.0%
Er
3.00 · 12.5%

Energy & Stability

Energy above hull
0.0023
eV/atom
Formation energy
-0.4277
eV/atom
Corrected total energy
-133.6155
eV
Raw total energy
-133.6155
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
13.2234
Total magnetisation
7.0142
μB

Additional Information

Prototype ID

ABC6_52_spg160

Decomposition

GdErAl6

Computed at

2021-12-24 16:45:36

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: agm003232002).

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 agm003232002
data_agm003232002
_cell_length_a     14.53275
_cell_length_b     14.53275
_cell_length_c     14.53275
_cell_angle_alpha  24.53374
_cell_angle_beta   24.53374
_cell_angle_gamma  24.53374
_cell_volume       465.29749
_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 0.11029 0.11029 0.11029 1.00000
  Gd2 Gd 0.89272 0.89272 0.89272 1.00000
  Gd3 Gd 0.39233 0.39233 0.39233 1.00000
  Al1 Al 0.92506 0.37218 0.37218 1.00000
  Al2 Al 0.42547 0.87145 0.87145 1.00000
  Al3 Al 0.37218 0.37218 0.92506 1.00000
  Al4 Al 0.87145 0.87145 0.42547 1.00000
  Al5 Al 0.37218 0.92506 0.37218 1.00000
  Al6 Al 0.87145 0.42547 0.87145 1.00000
  Al7 Al 0.57688 0.13152 0.13152 1.00000
  Al8 Al 0.07732 0.63126 0.63126 1.00000
  Al9 Al 0.13152 0.13152 0.57688 1.00000
  Al10 Al 0.63126 0.63126 0.07732 1.00000
  Al11 Al 0.13152 0.57688 0.13152 1.00000
  Al12 Al 0.63126 0.07732 0.63126 1.00000
  Al13 Al 0.50182 0.50182 0.99991 1.00000
  Al14 Al 0.00181 0.00181 0.50099 1.00000
  Al15 Al 0.50182 0.99991 0.50182 1.00000
  Al16 Al 0.00181 0.50099 0.00181 1.00000
  Al17 Al 0.99991 0.50182 0.50182 1.00000
  Al18 Al 0.50099 0.00181 0.00181 1.00000
  Er1 Er 0.00138 0.00138 0.00138 1.00000
  Er2 Er 0.50147 0.50147 0.50147 1.00000
  Er3 Er 0.61033 0.61033 0.61033 1.00000
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