Navigation

HEAS Data Platform · Materials Science Database

Zn4Re

Alexandria ALEX

Alex-ID: agm005408639 · Space group: I4/mmm (#139)

Basic Information

Formula
Zn4Re
Alex-ID
agm005408639
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
74.97
ų
Cell a
6.5853
Å
Cell b
6.5853
Å
Cell c
6.5853
Å
α angle
149.13
°
β angle
149.13
°
γ angle
44.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn4Re
Zn
4.00 · 80.0%
Re
1.00 · 20.0%

Energy & Stability

Energy above hull
0.5292
eV/atom
Formation energy
0.5292
eV/atom
Corrected total energy
-14.9151
eV
Raw total energy
-14.9151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0182
eV
DOS at Fermi level
1.8463
Total magnetisation
0.9224
μB

Additional Information

Prototype ID

AB4_261_spg139

Decomposition

Re Zn

Computed at

2023-03-17 22:07:10.450947

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: agm005408639).

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 agm005408639
data_agm005408639
_cell_length_a     6.58529
_cell_length_b     6.58529
_cell_length_c     6.58529
_cell_angle_alpha  149.12899
_cell_angle_beta   149.12899
_cell_angle_gamma  44.22148
_cell_volume       74.96776
_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 0.25000 0.75000 0.50000 1.00000
  Zn2 Zn 0.59616 0.59616 0.00000 1.00000
  Zn3 Zn 0.40384 0.40384 0.00000 1.00000
  Zn4 Zn 0.75000 0.25000 0.50000 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
Get direct link