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Zr4ReIr

Alexandria ALEX

Alex-ID: agm005458679 · Space group: F-43m (#216)

Basic Information

Formula
Zr4ReIr
Alex-ID
agm005458679
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
117.59
ų
Cell a
5.4991
Å
Cell b
5.4991
Å
Cell c
5.4991
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4ReIr
Zr
4.00 · 66.7%
Re
1.00 · 16.7%
Ir
1.00 · 16.7%

Energy & Stability

Energy above hull
1.0500
eV/atom
Formation energy
0.5967
eV/atom
Corrected total energy
-51.9215
eV
Raw total energy
-51.9215
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6148
Total magnetisation
0.0140
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Zr3Ir Zr21Re25 Zr

Computed at

2023-03-22 03:42:10.047166

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: agm005458679).

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 agm005458679
data_agm005458679
_cell_length_a     5.49908
_cell_length_b     5.49908
_cell_length_c     5.49908
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       117.58592
_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 0.87479 0.37507 0.37507 1.00000
  Zr2 Zr 0.37507 0.37507 0.87479 1.00000
  Zr3 Zr 0.37507 0.87479 0.37507 1.00000
  Zr4 Zr 0.37507 0.37507 0.37507 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.75000 0.75000 0.75000 1.00000
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