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Zn5Re4

Alexandria ALEX

Alex-ID: agm005503472 · Space group: I4/mmm (#139)

Basic Information

Formula
Zn5Re4
Alex-ID
agm005503472
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
132.62
ų
Cell a
6.8725
Å
Cell b
6.8725
Å
Cell c
6.8725
Å
α angle
92.63
°
β angle
92.63
°
γ angle
155.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn5Re4
Zn
5.00 · 55.6%
Re
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2308
eV/atom
Formation energy
0.2308
eV/atom
Corrected total energy
-54.1066
eV
Raw total energy
-54.1066
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4484
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_12_spg139

Decomposition

Re Zn

Computed at

2023-03-19 16:08:21.955832

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: agm005503472).

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 agm005503472
data_agm005503472
_cell_length_a     6.87248
_cell_length_b     6.87248
_cell_length_c     6.87248
_cell_angle_alpha  92.62724
_cell_angle_beta   92.62724
_cell_angle_gamma  155.27477
_cell_volume       132.61893
_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
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.66766 0.33234 0.00000 1.00000
  Zn3 Zn 0.33234 0.33234 0.66468 1.00000
  Zn4 Zn 0.66766 0.66766 0.33532 1.00000
  Zn5 Zn 0.33234 0.66766 0.00000 1.00000
  Re1 Re 0.66331 0.00000 0.66331 1.00000
  Re2 Re 0.33669 0.00000 0.33669 1.00000
  Re3 Re 0.00000 0.33669 0.33669 1.00000
  Re4 Re 0.00000 0.66331 0.66331 1.00000
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