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Zn8Re

Alexandria ALEX

Alex-ID: agm005504996 · Space group: I4/mmm (#139)

Basic Information

Formula
Zn8Re
Alex-ID
agm005504996
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
130.97
ų
Cell a
6.2582
Å
Cell b
6.2582
Å
Cell c
6.2582
Å
α angle
94.89
°
β angle
94.89
°
γ angle
146.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn8Re
Zn
8.00 · 88.9%
Re
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1400
eV/atom
Formation energy
0.1400
eV/atom
Corrected total energy
-21.4136
eV
Raw total energy
-21.4136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1749
Total magnetisation
0.0066
μB

Additional Information

Prototype ID

AB8_0_spg139

Decomposition

Re Zn

Computed at

2023-03-19 16:10:15.370610

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: agm005504996).

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 agm005504996
data_agm005504996
_cell_length_a     6.25818
_cell_length_b     6.25818
_cell_length_c     6.25818
_cell_angle_alpha  94.89463
_cell_angle_beta   94.89463
_cell_angle_gamma  146.03231
_cell_volume       130.97103
_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 0.66860 0.00000 0.66860 1.00000
  Zn2 Zn 0.33140 0.00000 0.33140 1.00000
  Zn3 Zn 0.00000 0.66860 0.66860 1.00000
  Zn4 Zn 0.66668 0.66668 0.33336 1.00000
  Zn5 Zn 0.33332 0.66668 0.00000 1.00000
  Zn6 Zn 0.00000 0.33140 0.33140 1.00000
  Zn7 Zn 0.66668 0.33332 0.00000 1.00000
  Zn8 Zn 0.33332 0.33332 0.66664 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
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