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Rb2FeBi

Alexandria ALEX

Alex-ID: agm002830239 · Space group: I-42d (#122)

Basic Information

Formula
Rb2FeBi
Alex-ID
agm002830239
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
475.74
ų
Cell a
13.6569
Å
Cell b
13.6569
Å
Cell c
9.9881
Å
α angle
46.87
°
β angle
46.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2FeBi
Bi
2.00 · 25.0%
Rb
4.00 · 50.0%
Fe
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5772
eV/atom
Formation energy
0.3220
eV/atom
Corrected total energy
-25.9816
eV
Raw total energy
-25.9816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
1.1258
Total magnetisation
6.0001
μB

Additional Information

Prototype ID

ABC2_317_spg122

Decomposition

Rb3Bi Fe RbBi

Computed at

2016-12-27 18:42:59

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: agm002830239).

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 agm002830239
data_agm002830239
_cell_length_a     13.65693
_cell_length_b     13.65693
_cell_length_c     9.98810
_cell_angle_alpha  46.86967
_cell_angle_beta   46.86967
_cell_angle_gamma  90.00000
_cell_volume       475.74139
_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
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.75000 0.25000 0.50000 1.00000
  Rb1 Rb 0.38222 0.12500 0.25000 1.00000
  Rb2 Rb 0.36778 0.62500 0.25000 1.00000
  Rb3 Rb 0.37500 0.61778 0.75000 1.00000
  Rb4 Rb 0.87500 0.63222 0.75000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.25000 0.75000 0.50000 1.00000
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