Navigation

HEAS Data Platform · Materials Science Database

Zr4IrPd3

Alexandria ALEX

Alex-ID: agm047694763 · Space group: Cmcm (#63)

Basic Information

Formula
Zr4IrPd3
Alex-ID
agm047694763
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
306.52
ų
Cell a
6.7251
Å
Cell b
4.3868
Å
Cell c
10.9269
Å
α angle
90.00
°
β angle
108.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4IrPd3
Zr
8.00 · 50.0%
Ir
2.00 · 12.5%
Pd
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-0.7242
eV/atom
Corrected total energy
-128.8516
eV
Raw total energy
-128.8516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8376
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_2077_spg63

Decomposition

Zr3IrPd2 ZrPd

Computed at

2024-12-30 07:26:00

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: agm047694763).

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 agm047694763
data_agm047694763
_cell_length_a     6.72505
_cell_length_b     4.38678
_cell_length_c     10.92692
_cell_angle_alpha  90.00000
_cell_angle_beta   108.03302
_cell_angle_gamma  90.00000
_cell_volume       306.52347
_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 0.42796 0.25000 0.85625 1.00000
  Zr2 Zr 0.06369 0.75000 0.63844 1.00000
  Zr3 Zr 0.07407 0.75000 0.14779 1.00000
  Zr4 Zr 0.42443 0.25000 0.36156 1.00000
  Zr5 Zr 0.57557 0.75000 0.63844 1.00000
  Zr6 Zr 0.92593 0.25000 0.85221 1.00000
  Zr7 Zr 0.93631 0.25000 0.36156 1.00000
  Zr8 Zr 0.57204 0.75000 0.14375 1.00000
  Ir1 Ir 0.79626 0.25000 0.59177 1.00000
  Ir2 Ir 0.20374 0.75000 0.40823 1.00000
  Pd1 Pd 0.79219 0.25000 0.08799 1.00000
  Pd2 Pd 0.20781 0.75000 0.91201 1.00000
  Pd3 Pd 0.70427 0.75000 0.91196 1.00000
  Pd4 Pd 0.70330 0.75000 0.40738 1.00000
  Pd5 Pd 0.29573 0.25000 0.08804 1.00000
  Pd6 Pd 0.29670 0.25000 0.59262 1.00000
Get direct link