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GdSiPd

Alexandria ALEX

Alex-ID: agm003199569 · Space group: C2/m (#12)

Basic Information

Formula
GdSiPd
Alex-ID
agm003199569
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
116.65
ų
Cell a
5.6307
Å
Cell b
5.6307
Å
Cell c
7.0828
Å
α angle
51.43
°
β angle
51.43
°
γ angle
44.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GdSiPd
Gd
2.00 · 33.3%
Si
2.00 · 33.3%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0467
eV/atom
Formation energy
-0.9012
eV/atom
Corrected total energy
-54.8004
eV
Raw total energy
-54.8004
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
3.9949
Total magnetisation
-14.2761
μB

Additional Information

Prototype ID

ABC_6706_spg1

Decomposition

GdSiPd

Computed at

2021-12-03 05:24:18.599536

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: agm003199569).

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 agm003199569
data_agm003199569
_cell_length_a     5.63070
_cell_length_b     5.63070
_cell_length_c     7.08285
_cell_angle_alpha  51.43253
_cell_angle_beta   51.43253
_cell_angle_gamma  44.68317
_cell_volume       116.64654
_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 0.44846 0.44846 0.31241 1.00000
  Gd2 Gd 0.55154 0.55154 0.68759 1.00000
  Si1 Si 0.15121 0.15121 0.90091 1.00000
  Si2 Si 0.84879 0.84879 0.09909 1.00000
  Pd1 Pd 0.81673 0.81673 0.75130 1.00000
  Pd2 Pd 0.18327 0.18327 0.24870 1.00000
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