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Zn(ReO6)2

Alexandria ALEX

Alex-ID: agm005230071 · Space group: P-1 (#2)

Basic Information

Formula
Zn(ReO6)2
Alex-ID
agm005230071
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
258.10
ų
Cell a
5.9448
Å
Cell b
7.0134
Å
Cell c
7.3252
Å
α angle
112.45
°
β angle
86.94
°
γ angle
113.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(ReO6)2
Zn
1.00 · 6.7%
Re
2.00 · 13.3%
O
12.00 · 80.0%

Energy & Stability

Energy above hull
0.5485
eV/atom
Formation energy
-0.9928
eV/atom
Corrected total energy
-100.5647
eV
Raw total energy
-92.1372
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0255
eV
DOS at Fermi level
4.6429
Total magnetisation
8.0614
μB

Additional Information

Prototype ID

AB2C12_37_spg2

Decomposition

Zn(ReO4)2 O2

Computed at

2023-05-07 03:38:34.445018

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: agm005230071).

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 agm005230071
data_agm005230071
_cell_length_a     5.94476
_cell_length_b     7.01343
_cell_length_c     7.32515
_cell_angle_alpha  112.45276
_cell_angle_beta   86.93549
_cell_angle_gamma  113.03374
_cell_volume       258.09516
_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 0.00000 0.00000 1.00000
  Re1 Re 0.08966 0.36058 0.67488 1.00000
  Re2 Re 0.91034 0.63942 0.32512 1.00000
  O1 O 0.77493 0.26849 0.70616 1.00000
  O2 O 0.22507 0.73151 0.29384 1.00000
  O3 O 0.53309 0.95162 0.71990 1.00000
  O4 O 0.46691 0.04838 0.28010 1.00000
  O5 O 0.13151 0.35315 0.43461 1.00000
  O6 O 0.86849 0.64685 0.56539 1.00000
  O7 O 0.24687 0.64008 0.85907 1.00000
  O8 O 0.75313 0.35992 0.14093 1.00000
  O9 O 0.66745 0.79352 0.90984 1.00000
  O10 O 0.33255 0.20648 0.09016 1.00000
  O11 O 0.20033 0.17955 0.70796 1.00000
  O12 O 0.79967 0.82045 0.29204 1.00000
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