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ZrIr3

Alexandria ALEX

Alex-ID: agm010196468 · Space group: R-3m (#166)

Basic Information

Formula
ZrIr3
Alex-ID
agm010196468
Elements
2
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
190.52
ų
Cell a
7.5939
Å
Cell b
7.5939
Å
Cell c
7.5939
Å
α angle
43.81
°
β angle
43.81
°
γ angle
43.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrIr3
Zr
3.00 · 25.0%
Ir
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0374
eV/atom
Formation energy
-0.6705
eV/atom
Corrected total energy
-113.4392
eV
Raw total energy
-113.4392
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9418
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_13_spg166

Decomposition

ZrIr3

Computed at

2024-03-19 19:16:34

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: agm010196468).

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 agm010196468
data_agm010196468
_cell_length_a     7.59386
_cell_length_b     7.59386
_cell_length_c     7.59386
_cell_angle_alpha  43.80760
_cell_angle_beta   43.80760
_cell_angle_gamma  43.80760
_cell_volume       190.52041
_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 0.77995 0.77995 0.77995 1.00000
  Zr2 Zr 0.22005 0.22005 0.22005 1.00000
  Zr3 Zr 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.71735 0.23357 0.71735 1.00000
  Ir2 Ir 0.23357 0.71735 0.71735 1.00000
  Ir3 Ir 0.71735 0.71735 0.23357 1.00000
  Ir4 Ir 0.50000 0.50000 0.00000 1.00000
  Ir5 Ir 0.00000 0.50000 0.50000 1.00000
  Ir6 Ir 0.50000 0.00000 0.50000 1.00000
  Ir7 Ir 0.28265 0.28265 0.76643 1.00000
  Ir8 Ir 0.76643 0.28265 0.28265 1.00000
  Ir9 Ir 0.28265 0.76643 0.28265 1.00000
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