Ba4Cu(ReO6)2

Alexandria ALEX

Alex-ID: agm020109436 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula

Ba4Cu(ReO6)2

Alex-ID

agm020109436

Elements

Sites

Space group

R-3m (#166)

Crystal system

trigonal

Volume

272.48

Å³

Cell a

9.9733

Cell b

9.9733

Cell c

9.9733

α angle

33.73

β angle

33.73

γ angle

33.73

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba4Cu(ReO6)2

4.00 · 21.1%

1.00 · 5.3%

2.00 · 10.5%

12.00 · 63.2%

Energy & Stability

Energy above hull

0.0099

eV/atom

Formation energy

-2.5446

eV/atom

Corrected total energy

-144.5939

Raw total energy

-136.1664

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

6.6797

Total magnetisation

1.0011

μB

Additional Information

Prototype ID

AB2C4D12_108_spg166

Decomposition

Ba16Re6O37 Ba(ReO4)2 CuO

Computed at

2024-09-14 07:22:10.667773

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: agm020109436).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm020109436
data_agm020109436
_cell_length_a     9.97329
_cell_length_b     9.97329
_cell_length_c     9.97329
_cell_angle_alpha  33.72662
_cell_angle_beta   33.72662
_cell_angle_gamma  33.72662
_cell_volume       272.47509
_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
  Ba1 Ba 0.87001 0.87001 0.87001 1.00000
  Ba2 Ba 0.12999 0.12999 0.12999 1.00000
  Ba3 Ba 0.29234 0.29234 0.29234 1.00000
  Ba4 Ba 0.70766 0.70766 0.70766 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Re1 Re 0.58086 0.58086 0.58086 1.00000
  Re2 Re 0.41914 0.41914 0.41914 1.00000
  O1 O 0.38926 0.38926 0.85907 1.00000
  O2 O 0.38926 0.85907 0.38926 1.00000
  O3 O 0.85907 0.38926 0.38926 1.00000
  O4 O 0.14093 0.61074 0.61074 1.00000
  O5 O 0.61074 0.61074 0.14093 1.00000
  O6 O 0.61074 0.14093 0.61074 1.00000
  O7 O 0.22004 0.22004 0.69088 1.00000
  O8 O 0.77996 0.30912 0.77996 1.00000
  O9 O 0.77996 0.77996 0.30912 1.00000
  O10 O 0.30912 0.77996 0.77996 1.00000
  O11 O 0.69088 0.22004 0.22004 1.00000
  O12 O 0.22004 0.69088 0.22004 1.00000

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