Navigation

HEAS Data Platform · Materials Science Database

ZnGaPd2

Alexandria ALEX

Alex-ID: agm003612909 · Space group: Pmma (#51)

Basic Information

Formula
ZnGaPd2
Alex-ID
agm003612909
Elements
3
Sites
8
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
117.51
ų
Cell a
3.1342
Å
Cell b
4.3327
Å
Cell c
8.6532
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnGaPd2
Zn
2.00 · 25.0%
Ga
2.00 · 25.0%
Pd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0418
eV/atom
Formation energy
-0.5640
eV/atom
Corrected total energy
-33.8982
eV
Raw total energy
-33.8982
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0148
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_353_spg51

Decomposition

GaPd ZnPd

Computed at

2022-05-04 06:06:31.307840

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: agm003612909).

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 agm003612909
data_agm003612909
_cell_length_a     3.13424
_cell_length_b     4.33268
_cell_length_c     8.65324
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       117.50799
_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 0.25000 0.87884 1.00000
  Zn2 Zn 0.50000 0.75000 0.12116 1.00000
  Ga1 Ga 0.50000 0.25000 0.37030 1.00000
  Ga2 Ga 0.50000 0.75000 0.62970 1.00000
  Pd1 Pd 0.00000 0.25000 0.12907 1.00000
  Pd2 Pd 0.00000 0.75000 0.87093 1.00000
  Pd3 Pd 0.00000 0.25000 0.61964 1.00000
  Pd4 Pd 0.00000 0.75000 0.38036 1.00000
Get direct link