Navigation

HEAS Data Platform · Materials Science Database

Zr3In3Pd2Ru

Alexandria ALEX

Alex-ID: agm034659458 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Zr3In3Pd2Ru
Alex-ID
agm034659458
Elements
4
Sites
18
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
351.89
ų
Cell a
7.7337
Å
Cell b
7.7337
Å
Cell c
6.7936
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3In3Pd2Ru
Zr
6.00 · 33.3%
In
6.00 · 33.3%
Pd
4.00 · 22.2%
Ru
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5752
eV/atom
Corrected total energy
-117.3959
eV
Raw total energy
-117.3959
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3394
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_125_spg1

Decomposition

Zr3In3Pd2Ru

Computed at

2025-01-19 14:15:27

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: agm034659458).

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 agm034659458
data_agm034659458
_cell_length_a     7.73370
_cell_length_b     7.73370
_cell_length_c     6.79355
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       351.88648
_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 0.40844 0.38582 0.00000 1.00000
  Zr2 Zr 0.97738 0.59156 0.00000 1.00000
  Zr3 Zr 0.61418 0.02262 0.00000 1.00000
  Zr4 Zr 0.97765 0.59167 0.50000 1.00000
  Zr5 Zr 0.40833 0.38597 0.50000 1.00000
  Zr6 Zr 0.61403 0.02235 0.50000 1.00000
  In1 In 0.26905 0.98913 0.74999 1.00000
  In2 In 0.72008 0.73095 0.74999 1.00000
  In3 In 0.01087 0.27992 0.74999 1.00000
  In4 In 0.26905 0.98913 0.25001 1.00000
  In5 In 0.72008 0.73095 0.25001 1.00000
  In6 In 0.01087 0.27992 0.25001 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.00000 0.50000 1.00000
  Pd3 Pd 0.33333 0.66667 0.75056 1.00000
  Pd4 Pd 0.33333 0.66667 0.24944 1.00000
  Ru1 Ru 0.66667 0.33333 0.25012 1.00000
  Ru2 Ru 0.66667 0.33333 0.74988 1.00000
Get direct link