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Rb2ReO4

Alexandria ALEX

Alex-ID: agm074147753 · Space group: P6_222 (#180)

Alexandria Database API

Basic Information

Formula
Rb2ReO4
Alex-ID
agm074147753
Elements
3
Sites
21
Space group
P6_222 (#180)
Crystal system
hexagonal
Volume
505.10
ų
Cell a
7.2412
Å
Cell b
7.2412
Å
Cell c
11.1230
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2ReO4
Rb
6.00 · 28.6%
Re
3.00 · 14.3%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.1462
eV/atom
Corrected total energy
-147.7191
eV
Raw total energy
-139.2916
eV

Electronic Structure

Indirect band gap
0.2308
eV
Direct band gap
0.3673
eV
DOS at Fermi level
4.6572
Total magnetisation
3.0074
μB

Additional Information

Prototype ID

AB2C4_5988_spg180

Decomposition

Rb2ReO4

Computed at

2025-01-06 14:58:16

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: agm074147753).

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 agm074147753
data_agm074147753
_cell_length_a     7.24120
_cell_length_b     7.24120
_cell_length_c     11.12301
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       505.09586
_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
  Rb1 Rb 0.19403 0.38805 0.00000 1.00000
  Rb2 Rb 0.61195 0.80597 0.66667 1.00000
  Rb3 Rb 0.19403 0.80597 0.33333 1.00000
  Rb4 Rb 0.80597 0.61195 0.00000 1.00000
  Rb5 Rb 0.38805 0.19403 0.66667 1.00000
  Rb6 Rb 0.80597 0.19403 0.33333 1.00000
  Re1 Re 0.50000 0.00000 0.00000 1.00000
  Re2 Re 0.00000 0.50000 0.66667 1.00000
  Re3 Re 0.50000 0.50000 0.33333 1.00000
  O1 O 0.81847 0.25288 0.59267 1.00000
  O2 O 0.74712 0.56559 0.25934 1.00000
  O3 O 0.43441 0.18153 0.92600 1.00000
  O4 O 0.18153 0.74712 0.59267 1.00000
  O5 O 0.25288 0.43441 0.25934 1.00000
  O6 O 0.56559 0.81847 0.92600 1.00000
  O7 O 0.25288 0.81847 0.07400 1.00000
  O8 O 0.56559 0.74712 0.40733 1.00000
  O9 O 0.18153 0.43441 0.74066 1.00000
  O10 O 0.74712 0.18153 0.07400 1.00000
  O11 O 0.43441 0.25288 0.40733 1.00000
  O12 O 0.81847 0.56559 0.74066 1.00000
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