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Fe2Pd6Rh

Alexandria ALEX

Alex-ID: agm005667904 · Space group: C2/m (#12)

Basic Information

Formula
Fe2Pd6Rh
Alex-ID
agm005667904
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
267.88
ų
Cell a
4.5721
Å
Cell b
6.9850
Å
Cell c
9.9330
Å
α angle
122.38
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2Pd6Rh
Fe
4.00 · 22.2%
Pd
12.00 · 66.7%
Rh
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1229
eV/atom
Formation energy
0.0309
eV/atom
Corrected total energy
-110.3116
eV
Raw total energy
-110.3116
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
16.3629
Total magnetisation
18.0962
μB

Additional Information

Prototype ID

AB2C6_1744_spg12

Decomposition

Fe2Pd7 FeRh7 FePd2

Computed at

2023-07-07 04:11:13.814220

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: agm005667904).

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 agm005667904
data_agm005667904
_cell_length_a     4.57205
_cell_length_b     6.98499
_cell_length_c     9.93302
_cell_angle_alpha  122.38458
_cell_angle_beta   89.99820
_cell_angle_gamma  90.00221
_cell_volume       267.88222
_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 0.50009 0.93833 0.10991 1.00000
  Fe2 Fe 0.00010 0.56167 0.39009 1.00000
  Fe3 Fe 0.99990 0.43833 0.60991 1.00000
  Fe4 Fe 0.49991 0.06167 0.89009 1.00000
  Pd1 Pd 0.00000 0.33518 0.82621 1.00000
  Pd2 Pd 0.99986 0.12729 0.27861 1.00000
  Pd3 Pd 0.99976 0.21783 0.04434 1.00000
  Pd4 Pd 0.49976 0.28216 0.45566 1.00000
  Pd5 Pd 0.49985 0.37272 0.22139 1.00000
  Pd6 Pd 0.49999 0.16482 0.67379 1.00000
  Pd7 Pd 1.00000 0.66482 0.17379 1.00000
  Pd8 Pd 0.00014 0.87271 0.72139 1.00000
  Pd9 Pd 0.00024 0.78217 0.95566 1.00000
  Pd10 Pd 0.50024 0.71784 0.54434 1.00000
  Pd11 Pd 0.50015 0.62728 0.77861 1.00000
  Pd12 Pd 0.50001 0.83518 0.32621 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.00000 0.00000 0.50000 1.00000
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