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Zn3Re5

Alexandria ALEX

Alex-ID: agm005522326 · Space group: I4/mcm (#140)

Basic Information

Formula
Zn3Re5
Alex-ID
agm005522326
Elements
2
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
233.25
ų
Cell a
7.3431
Å
Cell b
4.8497
Å
Cell c
7.3467
Å
α angle
70.73
°
β angle
96.23
°
γ angle
109.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3Re5
Re
10.00 · 62.5%
Zn
6.00 · 37.5%

Energy & Stability

Energy above hull
0.2939
eV/atom
Formation energy
0.2939
eV/atom
Corrected total energy
-127.4482
eV
Raw total energy
-127.4482
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0139
eV
DOS at Fermi level
10.5301
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_99_spg140

Decomposition

Re Zn

Computed at

2023-07-31 15:21:09

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: agm005522326).

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 agm005522326
data_agm005522326
_cell_length_a     7.34312
_cell_length_b     4.84970
_cell_length_c     7.34669
_cell_angle_alpha  70.72756
_cell_angle_beta   96.22763
_cell_angle_gamma  109.18772
_cell_volume       233.24830
_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 0.82632 0.06688 0.69045 1.00000
  Re2 Re 0.30996 0.24200 0.82589 1.00000
  Re3 Re 0.50025 0.25032 0.50000 1.00000
  Re4 Re 0.82632 0.25733 0.30955 1.00000
  Re5 Re 0.69088 0.43294 0.82590 1.00000
  Re6 Re 0.30996 0.56789 0.17411 1.00000
  Re7 Re 0.17452 0.74351 0.69045 1.00000
  Re8 Re 0.50056 0.75050 0.50000 1.00000
  Re9 Re 0.69088 0.75883 0.17410 1.00000
  Re10 Re 0.17452 0.93396 0.30955 1.00000
  Zn1 Zn 0.50041 0.17944 0.14197 1.00000
  Zn2 Zn 0.00044 0.25064 0.99954 1.00000
  Zn3 Zn 0.14239 0.32284 0.50000 1.00000
  Zn4 Zn 0.85845 0.67801 0.50000 1.00000
  Zn5 Zn 0.00044 0.75018 0.00046 1.00000
  Zn6 Zn 0.50041 0.82141 0.85803 1.00000
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