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RbFe2

Alexandria ALEX

Alex-ID: agm008077682 · Space group: C2/m (#12)

Basic Information

Formula
RbFe2
Alex-ID
agm008077682
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
157.33
ų
Cell a
12.7662
Å
Cell b
12.7662
Å
Cell c
3.7992
Å
α angle
89.31
°
β angle
89.31
°
γ angle
14.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbFe2
Rb
2.00 · 33.3%
Fe
4.00 · 66.7%

Energy & Stability

Energy above hull
0.5557
eV/atom
Formation energy
0.5557
eV/atom
Corrected total energy
-32.4515
eV
Raw total energy
-32.4515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
5.2875
Total magnetisation
10.9153
μB

Additional Information

Prototype ID

AB2_283_spg63

Decomposition

Fe Rb

Computed at

2024-07-09 10:51:58.730855

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: agm008077682).

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 agm008077682
data_agm008077682
_cell_length_a     12.76619
_cell_length_b     12.76619
_cell_length_c     3.79917
_cell_angle_alpha  89.30613
_cell_angle_beta   89.30613
_cell_angle_gamma  14.72157
_cell_volume       157.33342
_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 0.02169 0.02169 0.59402 1.00000
  Rb2 Rb 0.70054 0.70054 0.12568 1.00000
  Fe1 Fe 0.89932 0.89932 0.10850 1.00000
  Fe2 Fe 0.82287 0.82287 0.61489 1.00000
  Fe3 Fe 0.32465 0.32465 0.11474 1.00000
  Fe4 Fe 0.39760 0.39760 0.60883 1.00000
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