Navigation

HEAS Data Platform · Materials Science Database

Fe2Pd2Rh5

Alexandria ALEX

Alex-ID: agm009852969 · Space group: C2/m (#12)

Basic Information

Formula
Fe2Pd2Rh5
Alex-ID
agm009852969
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
126.87
ų
Cell a
4.7020
Å
Cell b
4.7020
Å
Cell c
8.1273
Å
α angle
73.07
°
β angle
73.07
°
γ angle
48.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2Pd2Rh5
Fe
2.00 · 22.2%
Pd
2.00 · 22.2%
Rh
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0631
eV/atom
Formation energy
0.0004
eV/atom
Corrected total energy
-64.0643
eV
Raw total energy
-64.0643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
12.0191
Total magnetisation
7.4960
μB

Additional Information

Prototype ID

A2B2C5_277_spg12

Decomposition

FeRh7 FePd2 FeRh3

Computed at

2024-03-12 01:06:16.620549

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: agm009852969).

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 agm009852969
data_agm009852969
_cell_length_a     4.70196
_cell_length_b     4.70196
_cell_length_c     8.12731
_cell_angle_alpha  73.06966
_cell_angle_beta   73.06966
_cell_angle_gamma  48.15619
_cell_volume       126.86528
_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 0.66736 0.66736 0.77766 1.00000
  Fe2 Fe 0.33264 0.33264 0.22234 1.00000
  Pd1 Pd 0.99836 0.99836 0.67127 1.00000
  Pd2 Pd 0.00164 0.00164 0.32873 1.00000
  Rh1 Rh 0.66897 0.66897 0.10660 1.00000
  Rh2 Rh 0.33103 0.33103 0.89340 1.00000
  Rh3 Rh 0.33096 0.33096 0.55586 1.00000
  Rh4 Rh 0.66904 0.66904 0.44414 1.00000
  Rh5 Rh 0.00000 0.00000 0.00000 1.00000
Get direct link