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ZnGa3Pd2

Alexandria ALEX

Alex-ID: agm005885196 · Space group: R-3c (#167)

Basic Information

Formula
ZnGa3Pd2
Alex-ID
agm005885196
Elements
3
Sites
12
Space group
R-3c (#167)
Crystal system
trigonal
Volume
208.53
ų
Cell a
7.1318
Å
Cell b
7.1318
Å
Cell c
7.1318
Å
α angle
52.05
°
β angle
52.05
°
γ angle
52.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnGa3Pd2
Zn
2.00 · 16.7%
Ga
6.00 · 50.0%
Pd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1349
eV/atom
Formation energy
-0.3251
eV/atom
Corrected total energy
-45.4051
eV
Raw total energy
-45.4051
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3311
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_670_spg167

Decomposition

Zn3Pd Ga7Pd3 GaPd

Computed at

2023-08-25 11:36:57.211543

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: agm005885196).

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 agm005885196
data_agm005885196
_cell_length_a     7.13181
_cell_length_b     7.13181
_cell_length_c     7.13181
_cell_angle_alpha  52.04509
_cell_angle_beta   52.04508
_cell_angle_gamma  52.04509
_cell_volume       208.53263
_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
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.46616 0.03384 0.75000 1.00000
  Ga2 Ga 0.03384 0.75000 0.46616 1.00000
  Ga3 Ga 0.75000 0.46616 0.03384 1.00000
  Ga4 Ga 0.53384 0.96616 0.25000 1.00000
  Ga5 Ga 0.96616 0.25000 0.53384 1.00000
  Ga6 Ga 0.25000 0.53384 0.96616 1.00000
  Pd1 Pd 0.35363 0.35363 0.35363 1.00000
  Pd2 Pd 0.14637 0.14637 0.14637 1.00000
  Pd3 Pd 0.85363 0.85363 0.85363 1.00000
  Pd4 Pd 0.64637 0.64637 0.64637 1.00000
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