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ZrRe3

Alexandria ALEX

Alex-ID: agm005488618 · Space group: I4/mmm (#139)

Basic Information

Formula
ZrRe3
Alex-ID
agm005488618
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
130.75
ų
Cell a
7.1728
Å
Cell b
7.1728
Å
Cell c
7.1728
Å
α angle
143.34
°
β angle
143.34
°
γ angle
52.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrRe3
Zr
2.00 · 25.0%
Re
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2955
eV/atom
Formation energy
0.0118
eV/atom
Corrected total energy
-91.6908
eV
Raw total energy
-91.6908
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0206
eV
DOS at Fermi level
5.7647
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB3_48_spg74

Decomposition

Zr5Re24 ZrRe2

Computed at

2023-03-19 05:37:53.034684

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: agm005488618).

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 agm005488618
data_agm005488618
_cell_length_a     7.17279
_cell_length_b     7.17279
_cell_length_c     7.17279
_cell_angle_alpha  143.34150
_cell_angle_beta   143.34150
_cell_angle_gamma  52.81313
_cell_volume       130.75136
_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 0.62483 0.62483 0.00000 1.00000
  Zr2 Zr 0.37517 0.37517 0.00000 1.00000
  Re1 Re 0.00000 0.50000 0.50000 1.00000
  Re2 Re 0.87191 0.87191 0.00000 1.00000
  Re3 Re 0.12809 0.12809 0.00000 1.00000
  Re4 Re 0.75000 0.25000 0.50000 1.00000
  Re5 Re 0.25000 0.75000 0.50000 1.00000
  Re6 Re 0.50000 0.00000 0.50000 1.00000
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