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Zr4Ir3Pd

Alexandria ALEX

Alex-ID: agm017685125 · Space group: Pmm2 (#25)

Basic Information

Formula
Zr4Ir3Pd
Alex-ID
agm017685125
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
149.49
ų
Cell a
3.2146
Å
Cell b
4.5005
Å
Cell c
10.3328
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4Ir3Pd
Zr
4.00 · 50.0%
Ir
3.00 · 37.5%
Pd
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0106
eV/atom
Formation energy
-0.8060
eV/atom
Corrected total energy
-72.4161
eV
Raw total energy
-72.4161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7747
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_37_spg47

Decomposition

ZrIr Zr2IrPd

Computed at

2025-02-22 14:19:49

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: agm017685125).

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 agm017685125
data_agm017685125
_cell_length_a     3.21464
_cell_length_b     4.50052
_cell_length_c     10.33276
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       149.48977
_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 0.00000 0.50000 0.36248 1.00000
  Zr2 Zr 0.50000 0.50000 0.85209 1.00000
  Zr3 Zr 0.50000 0.00000 0.14358 1.00000
  Zr4 Zr 0.00000 0.00000 0.64291 1.00000
  Ir1 Ir 0.50000 0.50000 0.59215 1.00000
  Ir2 Ir 0.50000 0.00000 0.40525 1.00000
  Ir3 Ir 0.00000 0.00000 0.91197 1.00000
  Pd1 Pd 0.00000 0.50000 0.08956 1.00000
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