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Gd2Al3Pt

Alexandria ALEX

Alex-ID: agm002198060 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Gd2Al3Pt
Alex-ID
agm002198060
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
236.82
ų
Cell a
5.6160
Å
Cell b
5.6160
Å
Cell c
8.6703
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Gd2Al3Pt
Gd
4.00 · 33.3%
Al
6.00 · 50.0%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0301
eV/atom
Formation energy
-0.7947
eV/atom
Corrected total energy
-100.5088
eV
Raw total energy
-100.5088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
6.9014
Total magnetisation
-30.3027
μB

Additional Information

Prototype ID

AB2C3_9_spg194

Decomposition

GdAlPt GdAl2

Computed at

2018-12-28 23:30:15

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: agm002198060).

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 agm002198060
data_agm002198060
_cell_length_a     5.61597
_cell_length_b     5.61597
_cell_length_c     8.67025
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       236.81647
_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 0.66667 0.33333 0.93715 1.00000
  Gd2 Gd 0.33333 0.66667 0.43715 1.00000
  Gd3 Gd 0.66667 0.33333 0.56285 1.00000
  Gd4 Gd 0.33333 0.66667 0.06285 1.00000
  Al1 Al 0.16537 0.83463 0.75000 1.00000
  Al2 Al 0.83479 0.66940 0.25000 1.00000
  Al3 Al 0.33060 0.16521 0.25000 1.00000
  Al4 Al 0.66940 0.83479 0.75000 1.00000
  Al5 Al 0.16521 0.33060 0.75000 1.00000
  Al6 Al 0.83463 0.16537 0.25000 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
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