Navigation

HEAS Data Platform · Materials Science Database

Zr3Ir2Ru

Alexandria ALEX

Alex-ID: agm005708280 · Space group: Cmmm (#65)

Basic Information

Formula
Zr3Ir2Ru
Alex-ID
agm005708280
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
107.70
ų
Cell a
3.2976
Å
Cell b
4.6592
Å
Cell c
7.3868
Å
α angle
108.38
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Ir2Ru
Zr
3.00 · 50.0%
Ir
2.00 · 33.3%
Ru
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0518
eV/atom
Formation energy
-0.7251
eV/atom
Corrected total energy
-56.9928
eV
Raw total energy
-56.9928
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
4.7842
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_570_spg65

Decomposition

ZrIr ZrRu

Computed at

2023-08-25 12:20:47.591023

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: agm005708280).

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 agm005708280
data_agm005708280
_cell_length_a     3.29763
_cell_length_b     4.65923
_cell_length_c     7.38682
_cell_angle_alpha  108.38343
_cell_angle_beta   89.99997
_cell_angle_gamma  90.00001
_cell_volume       107.70247
_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 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.50000 0.83321 0.66641 1.00000
  Zr3 Zr 0.50000 0.16679 0.33359 1.00000
  Ir1 Ir 0.00000 0.33669 0.67338 1.00000
  Ir2 Ir 1.00000 0.66331 0.32662 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
Get direct link