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ZrRe2Au

Alexandria ALEX

Alex-ID: agm002906629 · Space group: I-42d (#122)

Basic Information

Formula
ZrRe2Au
Alex-ID
agm002906629
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
151.94
ų
Cell a
3.9119
Å
Cell b
3.9119
Å
Cell c
10.3069
Å
α angle
79.06
°
β angle
79.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrRe2Au
Re
4.00 · 50.0%
Au
2.00 · 25.0%
Zr
2.00 · 25.0%

Energy & Stability

Energy above hull
0.9080
eV/atom
Formation energy
0.5431
eV/atom
Corrected total energy
-69.0983
eV
Raw total energy
-69.0983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5978
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Zr5Re24 ZrAu2 ZrRe2

Computed at

2016-12-20 06:54:47

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: agm002906629).

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 agm002906629
data_agm002906629
_cell_length_a     3.91186
_cell_length_b     3.91186
_cell_length_c     10.30689
_cell_angle_alpha  79.06068
_cell_angle_beta   79.06068
_cell_angle_gamma  90.00000
_cell_volume       151.93692
_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
  Re1 Re 0.67636 0.12500 0.25000 1.00000
  Re2 Re 0.07364 0.62500 0.25000 1.00000
  Re3 Re 0.37500 0.32364 0.75000 1.00000
  Re4 Re 0.87500 0.92636 0.75000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.75000 0.25000 0.50000 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.25000 0.75000 0.50000 1.00000
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