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RbCdFe2

Alexandria ALEX

Alex-ID: agm002829061 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
RbCdFe2
Alex-ID
agm002829061
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
226.70
ų
Cell a
4.8295
Å
Cell b
4.8295
Å
Cell c
10.3021
Å
α angle
76.44
°
β angle
76.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCdFe2
Fe
4.00 · 50.0%
Rb
2.00 · 25.0%
Cd
2.00 · 25.0%

Energy & Stability

Energy above hull
1.0014
eV/atom
Formation energy
0.9732
eV/atom
Corrected total energy
-29.8476
eV
Raw total energy
-29.8476
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
12.5223
Total magnetisation
10.6118
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

Rb2Cd3 Rb Fe

Computed at

2017-01-21 05:58:17

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: agm002829061).

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 agm002829061
data_agm002829061
_cell_length_a     4.82949
_cell_length_b     4.82949
_cell_length_c     10.30209
_cell_angle_alpha  76.44410
_cell_angle_beta   76.44410
_cell_angle_gamma  90.00000
_cell_volume       226.70034
_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
  Fe1 Fe 0.87500 0.12500 0.25000 1.00000
  Fe2 Fe 0.87500 0.62500 0.25000 1.00000
  Fe3 Fe 0.37500 0.12500 0.75000 1.00000
  Fe4 Fe 0.87500 0.12500 0.75000 1.00000
  Rb1 Rb 0.50000 0.50000 0.00000 1.00000
  Rb2 Rb 0.25000 0.75000 0.50000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.75000 0.25000 0.50000 1.00000
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