Navigation

HEAS Data Platform · Materials Science Database

Zr2InPd3

Alexandria ALEX

Alex-ID: agm002385283 · Space group: R-3m (#166)

Basic Information

Formula
Zr2InPd3
Alex-ID
agm002385283
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
112.07
ų
Cell a
5.3690
Å
Cell b
5.3690
Å
Cell c
5.3690
Å
α angle
61.07
°
β angle
61.07
°
γ angle
61.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2InPd3
Zr
2.00 · 33.3%
Pd
3.00 · 50.0%
In
1.00 · 16.7%

Energy & Stability

Energy above hull
0.2355
eV/atom
Formation energy
-0.4567
eV/atom
Corrected total energy
-38.1844
eV
Raw total energy
-38.1844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7894
Total magnetisation
1.4106
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Zr2InPd2 ZrInPd2 ZrPd3

Computed at

2023-03-27 07:14:05.521130

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: agm002385283).

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 agm002385283
data_agm002385283
_cell_length_a     5.36901
_cell_length_b     5.36901
_cell_length_c     5.36901
_cell_angle_alpha  61.07027
_cell_angle_beta   61.07027
_cell_angle_gamma  61.07027
_cell_volume       112.07490
_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
  Zr1 Zr 0.61978 0.61978 0.61978 1.00000
  Zr2 Zr 0.38022 0.38022 0.38022 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.00000 0.50000 0.00000 1.00000
  Pd3 Pd 0.50000 0.00000 0.00000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
Get direct link