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RbLi2Re

Alexandria ALEX

Alex-ID: agm002849566 · Space group: I-42d (#122)

Basic Information

Formula
RbLi2Re
Alex-ID
agm002849566
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
218.14
ų
Cell a
8.0303
Å
Cell b
8.0303
Å
Cell c
6.6096
Å
α angle
52.59
°
β angle
52.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbLi2Re
Re
2.00 · 25.0%
Rb
2.00 · 25.0%
Li
4.00 · 50.0%

Energy & Stability

Energy above hull
1.4467
eV/atom
Formation energy
1.4467
eV/atom
Corrected total energy
-22.9132
eV
Raw total energy
-22.9132
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4546
Total magnetisation
5.9149
μB

Additional Information

Prototype ID

ABC2_1068_spg122

Decomposition

Rb Li Re

Computed at

2017-01-05 09:02:01

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: agm002849566).

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 agm002849566
data_agm002849566
_cell_length_a     8.03028
_cell_length_b     8.03028
_cell_length_c     6.60956
_cell_angle_alpha  52.59284
_cell_angle_beta   52.59284
_cell_angle_gamma  90.00000
_cell_volume       218.14311
_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
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.75000 0.25000 0.50000 1.00000
  Rb1 Rb 0.50000 0.50000 0.00000 1.00000
  Rb2 Rb 0.25000 0.75000 0.50000 1.00000
  Li1 Li 0.68217 0.12500 0.25000 1.00000
  Li2 Li 0.06783 0.62500 0.25000 1.00000
  Li3 Li 0.37500 0.31783 0.75000 1.00000
  Li4 Li 0.87500 0.93217 0.75000 1.00000
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