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K2Cu2ReO6

Alexandria ALEX

Alex-ID: agm004570829 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
K2Cu2ReO6
Alex-ID
agm004570829
Elements
4
Sites
11
Space group
P-3 (#147)
Crystal system
trigonal
Volume
187.76
ų
Cell a
5.7856
Å
Cell b
5.7856
Å
Cell c
6.4772
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Cu2ReO6
K
2.00 · 18.2%
Cu
2.00 · 18.2%
Re
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1958
eV/atom
Formation energy
-1.5883
eV/atom
Corrected total energy
-70.1933
eV
Raw total energy
-65.9795
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4865
Total magnetisation
1.0861
μB

Additional Information

Prototype ID

AB2C2D6_19_spg147

Decomposition

K3Cu5O4 KCuO2 CuO KReO4

Computed at

2022-06-24 14:54:25.788329

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: agm004570829).

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 agm004570829
data_agm004570829
_cell_length_a     5.78556
_cell_length_b     5.78556
_cell_length_c     6.47720
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       187.76238
_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
  K1 K 0.66667 0.33333 0.69048 1.00000
  K2 K 0.33333 0.66667 0.30952 1.00000
  Cu1 Cu 0.33333 0.66667 0.82857 1.00000
  Cu2 Cu 0.66667 0.33333 0.17143 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  O1 O 0.09740 0.30163 0.82565 1.00000
  O2 O 0.69837 0.79578 0.82565 1.00000
  O3 O 0.20422 0.90260 0.82565 1.00000
  O4 O 0.90260 0.69837 0.17435 1.00000
  O5 O 0.30163 0.20422 0.17435 1.00000
  O6 O 0.79578 0.09740 0.17435 1.00000
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