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Gd3Pd

Alexandria ALEX

Alex-ID: agm078225972 · Space group: Pnma (#62)

Basic Information

Formula
Gd3Pd
Alex-ID
agm078225972
Elements
2
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
455.40
ų
Cell a
6.4917
Å
Cell b
7.1214
Å
Cell c
9.8507
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Gd3Pd
Gd
12.00 · 75.0%
Pd
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4494
eV/atom
Corrected total energy
-196.9325
eV
Raw total energy
-196.9325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
21.5734
Total magnetisation
89.1120
μB

Additional Information

Prototype ID

AB3_300_spg127

Decomposition

Gd3Pd

Computed at

2025-01-10 01:56:24

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: agm078225972).

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 agm078225972
data_agm078225972
_cell_length_a     6.49174
_cell_length_b     7.12144
_cell_length_c     9.85067
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       455.40196
_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 0.67104 0.68301 0.05971 1.00000
  Gd2 Gd 0.32896 0.31699 0.94029 1.00000
  Gd3 Gd 0.17104 0.81699 0.94029 1.00000
  Gd4 Gd 0.82896 0.18301 0.05971 1.00000
  Gd5 Gd 0.82896 0.18301 0.44029 1.00000
  Gd6 Gd 0.17104 0.81699 0.55971 1.00000
  Gd7 Gd 0.32896 0.31699 0.55971 1.00000
  Gd8 Gd 0.67104 0.68301 0.44029 1.00000
  Gd9 Gd 0.13953 0.52618 0.25000 1.00000
  Gd10 Gd 0.86047 0.47382 0.75000 1.00000
  Gd11 Gd 0.63953 0.97382 0.75000 1.00000
  Gd12 Gd 0.36047 0.02618 0.25000 1.00000
  Pd1 Pd 0.43415 0.61297 0.75000 1.00000
  Pd2 Pd 0.56585 0.38703 0.25000 1.00000
  Pd3 Pd 0.93415 0.88703 0.25000 1.00000
  Pd4 Pd 0.06585 0.11297 0.75000 1.00000
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