Navigation

HEAS Data Platform · Materials Science Database

Zn12Ga6Pd

Alexandria ALEX

Alex-ID: agm006121663 · Space group: R-3 (#148)

Basic Information

Formula
Zn12Ga6Pd
Alex-ID
agm006121663
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
313.72
ų
Cell a
6.8084
Å
Cell b
6.8084
Å
Cell c
6.8084
Å
α angle
93.54
°
β angle
93.54
°
γ angle
93.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn12Ga6Pd
Zn
12.00 · 63.2%
Ga
6.00 · 31.6%
Pd
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0888
eV/atom
Formation energy
0.0051
eV/atom
Corrected total energy
-38.6113
eV
Raw total energy
-38.6113
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5853
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_24_spg148

Decomposition

Zn15Pd Zn2Ga7 ZnGa4Pd

Computed at

2023-08-30 04:24:36.316117

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: agm006121663).

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 agm006121663
data_agm006121663
_cell_length_a     6.80842
_cell_length_b     6.80842
_cell_length_c     6.80842
_cell_angle_alpha  93.53898
_cell_angle_beta   93.53897
_cell_angle_gamma  93.53896
_cell_volume       313.71818
_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 0.47395 0.20221 0.55452 1.00000
  Zn2 Zn 0.20221 0.55452 0.47395 1.00000
  Zn3 Zn 0.55452 0.47395 0.20221 1.00000
  Zn4 Zn 0.52605 0.79779 0.44548 1.00000
  Zn5 Zn 0.79779 0.44548 0.52605 1.00000
  Zn6 Zn 0.44548 0.52605 0.79779 1.00000
  Zn7 Zn 0.86223 0.92992 0.62296 1.00000
  Zn8 Zn 0.37704 0.13777 0.07008 1.00000
  Zn9 Zn 0.07008 0.37704 0.13777 1.00000
  Zn10 Zn 0.13777 0.07008 0.37704 1.00000
  Zn11 Zn 0.62296 0.86223 0.92992 1.00000
  Zn12 Zn 0.92992 0.62296 0.86223 1.00000
  Ga1 Ga 0.11541 0.27997 0.73463 1.00000
  Ga2 Ga 0.72003 0.26537 0.88459 1.00000
  Ga3 Ga 0.26537 0.88459 0.72003 1.00000
  Ga4 Ga 0.88459 0.72003 0.26537 1.00000
  Ga5 Ga 0.27997 0.73463 0.11541 1.00000
  Ga6 Ga 0.73463 0.11541 0.27997 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
Get direct link