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RbFe2Pd

Alexandria ALEX

Alex-ID: agm002829072 · Space group: I4_1/amd (#141)

Basic Information

Formula
RbFe2Pd
Alex-ID
agm002829072
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
214.99
ų
Cell a
4.9582
Å
Cell b
4.9582
Å
Cell c
9.4217
Å
α angle
74.74
°
β angle
74.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbFe2Pd
Rb
2.00 · 25.0%
Pd
2.00 · 25.0%
Fe
4.00 · 50.0%

Energy & Stability

Energy above hull
0.9276
eV/atom
Formation energy
0.8877
eV/atom
Corrected total energy
-39.0703
eV
Raw total energy
-39.0703
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
14.1008
Total magnetisation
13.1181
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

FePd2 Rb Fe

Computed at

2017-01-21 05:06:15

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: agm002829072).

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 agm002829072
data_agm002829072
_cell_length_a     4.95819
_cell_length_b     4.95819
_cell_length_c     9.42170
_cell_angle_alpha  74.74436
_cell_angle_beta   74.74436
_cell_angle_gamma  90.00000
_cell_volume       214.98620
_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 0.50000 0.50000 0.00000 1.00000
  Rb2 Rb 0.25000 0.75000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.75000 0.25000 0.50000 1.00000
  Fe1 Fe 0.87568 0.12500 0.25000 1.00000
  Fe2 Fe 0.87432 0.62500 0.25000 1.00000
  Fe3 Fe 0.37500 0.12432 0.75000 1.00000
  Fe4 Fe 0.87500 0.12568 0.75000 1.00000
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