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Ga4Ni3Pd

Alexandria ALEX

Alex-ID: agm005265052 · Space group: R3 (#146)

Basic Information

Formula
Ga4Ni3Pd
Alex-ID
agm005265052
Elements
3
Sites
8
Space group
R3 (#146)
Crystal system
trigonal
Volume
107.46
ų
Cell a
4.7545
Å
Cell b
4.7545
Å
Cell c
4.7545
Å
α angle
89.54
°
β angle
89.54
°
γ angle
89.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga4Ni3Pd
Ga
4.00 · 50.0%
Ni
3.00 · 37.5%
Pd
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0213
eV/atom
Formation energy
-0.4441
eV/atom
Corrected total energy
-38.2145
eV
Raw total energy
-38.2145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0446
eV
DOS at Fermi level
2.8766
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_78_spg146

Decomposition

GaNi GaPd

Computed at

2023-04-21 01:42:02.177788

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: agm005265052).

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 agm005265052
data_agm005265052
_cell_length_a     4.75446
_cell_length_b     4.75446
_cell_length_c     4.75446
_cell_angle_alpha  89.53864
_cell_angle_beta   89.53864
_cell_angle_gamma  89.53864
_cell_volume       107.46368
_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
  Ga1 Ga 0.33435 0.33435 0.33435 1.00000
  Ga2 Ga 0.66146 0.15473 0.85591 1.00000
  Ga3 Ga 0.15473 0.85591 0.66146 1.00000
  Ga4 Ga 0.85591 0.66146 0.15473 1.00000
  Ni1 Ni 0.35645 0.85720 0.14100 1.00000
  Ni2 Ni 0.85720 0.14100 0.35645 1.00000
  Ni3 Ni 0.14100 0.35645 0.85720 1.00000
  Pd1 Pd 0.63890 0.63890 0.63890 1.00000
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