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ZnReO6

Alexandria ALEX

Alex-ID: agm003775889 · Space group: Fm-3m (#225)

Basic Information

Formula
ZnReO6
Alex-ID
agm003775889
Elements
3
Sites
8
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
121.84
ų
Cell a
5.5646
Å
Cell b
5.5646
Å
Cell c
5.5646
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnReO6
Zn
1.00 · 12.5%
Re
1.00 · 12.5%
O
6.00 · 75.0%

Energy & Stability

Energy above hull
0.4802
eV/atom
Formation energy
-1.2429
eV/atom
Corrected total energy
-53.4186
eV
Raw total energy
-49.2048
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0585
eV
DOS at Fermi level
4.0946
Total magnetisation
3.0010
μB

Additional Information

Prototype ID

ABC6_1_spg225

Decomposition

ZnO6 Zn(ReO4)2 ZnO

Computed at

2022-04-20 05:28:54.153470

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: agm003775889).

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 agm003775889
data_agm003775889
_cell_length_a     5.56456
_cell_length_b     5.56456
_cell_length_c     5.56456
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       121.83634
_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 0.50000 0.50000 0.50000 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  O1 O 0.76255 0.76255 0.23745 1.00000
  O2 O 0.76255 0.23745 0.23745 1.00000
  O3 O 0.23745 0.76255 0.76255 1.00000
  O4 O 0.23745 0.23745 0.76255 1.00000
  O5 O 0.23745 0.76255 0.23745 1.00000
  O6 O 0.76255 0.23745 0.76255 1.00000
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