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Gd3Pd4

Alexandria ALEX

Alex-ID: agm075761402 · Space group: R-3 (#148)

Basic Information

Formula
Gd3Pd4
Alex-ID
agm075761402
Elements
2
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
300.15
ų
Cell a
7.9769
Å
Cell b
7.9769
Å
Cell c
7.9769
Å
α angle
114.35
°
β angle
114.35
°
γ angle
114.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Gd3Pd4
Gd
6.00 · 42.9%
Pd
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8839
eV/atom
Corrected total energy
-138.4031
eV
Raw total energy
-138.4031
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
6.4863
Total magnetisation
42.6108
μB

Additional Information

Prototype ID

A3B4_9_spg220

Decomposition

Gd3Pd4

Computed at

2025-01-10 01:15:14

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: agm075761402).

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 agm075761402
data_agm075761402
_cell_length_a     7.97694
_cell_length_b     7.97694
_cell_length_c     7.97694
_cell_angle_alpha  114.35284
_cell_angle_beta   114.35284
_cell_angle_gamma  114.35284
_cell_volume       300.14540
_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 0.02651 0.27765 0.40557 1.00000
  Gd2 Gd 0.97349 0.72235 0.59443 1.00000
  Gd3 Gd 0.27765 0.40557 0.02651 1.00000
  Gd4 Gd 0.72235 0.59443 0.97349 1.00000
  Gd5 Gd 0.40557 0.02651 0.27765 1.00000
  Gd6 Gd 0.59443 0.97349 0.72235 1.00000
  Pd1 Pd 0.44989 0.77394 0.93889 1.00000
  Pd2 Pd 0.55011 0.22606 0.06111 1.00000
  Pd3 Pd 0.77394 0.93889 0.44989 1.00000
  Pd4 Pd 0.22606 0.06111 0.55011 1.00000
  Pd5 Pd 0.93889 0.44989 0.77394 1.00000
  Pd6 Pd 0.06111 0.55011 0.22606 1.00000
  Pd7 Pd 0.00000 0.00000 0.00000 1.00000
  Pd8 Pd 0.50000 0.50000 0.50000 1.00000
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