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Zn2Re

Alexandria ALEX

Alex-ID: agm005443685 · Space group: Cm (#8)

Basic Information

Formula
Zn2Re
Alex-ID
agm005443685
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
87.38
ų
Cell a
5.2133
Å
Cell b
5.2133
Å
Cell c
6.4872
Å
α angle
75.56
°
β angle
75.56
°
γ angle
30.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2Re
Zn
4.00 · 66.7%
Re
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1585
eV/atom
Formation energy
0.1585
eV/atom
Corrected total energy
-29.0579
eV
Raw total energy
-29.0579
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0516
eV
DOS at Fermi level
2.7303
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_4_spg12

Decomposition

Re Zn

Computed at

2023-03-22 02:20:03.621575

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: agm005443685).

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 agm005443685
data_agm005443685
_cell_length_a     5.21334
_cell_length_b     5.21334
_cell_length_c     6.48724
_cell_angle_alpha  75.55965
_cell_angle_beta   75.55965
_cell_angle_gamma  30.86833
_cell_volume       87.38248
_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 0.61962 0.61962 0.27632 1.00000
  Zn2 Zn 0.94044 0.94044 0.61678 1.00000
  Zn3 Zn 0.66324 0.66324 0.66647 1.00000
  Zn4 Zn 0.27291 0.27291 0.94038 1.00000
  Re1 Re 0.99573 0.99573 0.00544 1.00000
  Re2 Re 0.34140 0.34140 0.32794 1.00000
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