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GdSiPt

Alexandria ALEX

Alex-ID: agm002318878 · Space group: P2_13 (#198)

Basic Information

Formula
GdSiPt
Alex-ID
agm002318878
Elements
3
Sites
12
Space group
P2_13 (#198)
Crystal system
cubic
Volume
251.66
ų
Cell a
6.3135
Å
Cell b
6.3135
Å
Cell c
6.3135
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GdSiPt
Si
4.00 · 33.3%
Gd
4.00 · 33.3%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0435
eV/atom
Formation energy
-1.1088
eV/atom
Corrected total energy
-115.6733
eV
Raw total energy
-115.6733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7791
Total magnetisation
28.3804
μB

Additional Information

Prototype ID

ABC_14_spg198

Decomposition

GdSiPt

Computed at

2019-01-05 03:47:49

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: agm002318878).

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 agm002318878
data_agm002318878
_cell_length_a     6.31351
_cell_length_b     6.31351
_cell_length_c     6.31351
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       251.65954
_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
  Si1 Si 0.68387 0.81613 0.18387 1.00000
  Si2 Si 0.18387 0.68387 0.81613 1.00000
  Si3 Si 0.81613 0.18387 0.68387 1.00000
  Si4 Si 0.31613 0.31613 0.31613 1.00000
  Gd1 Gd 0.09759 0.90241 0.40241 1.00000
  Gd2 Gd 0.90241 0.40241 0.09759 1.00000
  Gd3 Gd 0.59759 0.59759 0.59759 1.00000
  Gd4 Gd 0.40241 0.09759 0.90241 1.00000
  Pt1 Pt 0.07116 0.42884 0.57116 1.00000
  Pt2 Pt 0.57116 0.07116 0.42884 1.00000
  Pt3 Pt 0.92884 0.92884 0.92884 1.00000
  Pt4 Pt 0.42884 0.57116 0.07116 1.00000
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