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Fe2Pd3Rh2

Alexandria ALEX

Alex-ID: agm009934707 · Space group: C2/m (#12)

Basic Information

Formula
Fe2Pd3Rh2
Alex-ID
agm009934707
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
100.10
ų
Cell a
4.7476
Å
Cell b
4.7476
Å
Cell c
8.0382
Å
α angle
93.88
°
β angle
93.88
°
γ angle
33.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2Pd3Rh2
Fe
2.00 · 28.6%
Pd
3.00 · 42.9%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0643
eV/atom
Formation energy
-0.0199
eV/atom
Corrected total energy
-47.3462
eV
Raw total energy
-47.3462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
9.5958
Total magnetisation
7.5946
μB

Additional Information

Prototype ID

A2B2C3_23_spg12

Decomposition

FeRh7 FePd2 FeRh3

Computed at

2024-03-04 14:41:01.400289

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: agm009934707).

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 agm009934707
data_agm009934707
_cell_length_a     4.74765
_cell_length_b     4.74765
_cell_length_c     8.03818
_cell_angle_alpha  93.88344
_cell_angle_beta   93.88344
_cell_angle_gamma  33.63352
_cell_volume       100.10120
_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 0.56538 0.56538 0.78869 1.00000
  Fe2 Fe 0.43462 0.43462 0.21131 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.72011 0.72011 0.34784 1.00000
  Pd3 Pd 0.27989 0.27989 0.65216 1.00000
  Rh1 Rh 0.86091 0.86091 0.94110 1.00000
  Rh2 Rh 0.13909 0.13909 0.05890 1.00000
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