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Fe3(PdRh)2

Alexandria ALEX

Alex-ID: agm009736768 · Space group: C2/m (#12)

Basic Information

Formula
Fe3(PdRh)2
Alex-ID
agm009736768
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
96.81
ų
Cell a
5.8152
Å
Cell b
5.8152
Å
Cell c
6.6318
Å
α angle
71.34
°
β angle
71.34
°
γ angle
27.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3(PdRh)2
Fe
3.00 · 42.9%
Pd
2.00 · 28.6%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0654
eV/atom
Formation energy
-0.0099
eV/atom
Corrected total energy
-50.5462
eV
Raw total energy
-50.5462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
8.7336
Total magnetisation
10.5240
μB

Additional Information

Prototype ID

A2B2C3_211_spg12

Decomposition

Fe4Rh3 FePd2 FeRh3

Computed at

2024-03-12 04:21:05.715206

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: agm009736768).

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 agm009736768
data_agm009736768
_cell_length_a     5.81515
_cell_length_b     5.81515
_cell_length_c     6.63180
_cell_angle_alpha  71.33556
_cell_angle_beta   71.33556
_cell_angle_gamma  27.20657
_cell_volume       96.81471
_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 0.14499 0.14499 0.55780 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  Fe3 Fe 0.85501 0.85501 0.44220 1.00000
  Pd1 Pd 0.28996 0.28996 0.15253 1.00000
  Pd2 Pd 0.71004 0.71004 0.84747 1.00000
  Rh1 Rh 0.43912 0.43912 0.71507 1.00000
  Rh2 Rh 0.56088 0.56088 0.28493 1.00000
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