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Fe4Pd2Rh3

Alexandria ALEX

Alex-ID: agm005644527 · Space group: C2/m (#12)

Basic Information

Formula
Fe4Pd2Rh3
Alex-ID
agm005644527
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
123.77
ų
Cell a
3.8376
Å
Cell b
4.6043
Å
Cell c
8.0061
Å
α angle
104.27
°
β angle
90.00
°
γ angle
114.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe4Pd2Rh3
Fe
4.00 · 44.4%
Pd
2.00 · 22.2%
Rh
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0576
eV/atom
Formation energy
-0.0125
eV/atom
Corrected total energy
-66.4037
eV
Raw total energy
-66.4037
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
10.3647
Total magnetisation
14.0364
μB

Additional Information

Prototype ID

A2B3C4_298_spg12

Decomposition

Fe4Rh3 FePd2 FeRh3

Computed at

2023-06-27 00:22:58.778987

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: agm005644527).

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 agm005644527
data_agm005644527
_cell_length_a     3.83760
_cell_length_b     4.60426
_cell_length_c     8.00608
_cell_angle_alpha  104.27115
_cell_angle_beta   90.00000
_cell_angle_gamma  114.62924
_cell_volume       123.77363
_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 0.33436 0.66872 0.10882 1.00000
  Fe2 Fe 0.99444 0.98888 0.66246 1.00000
  Fe3 Fe 0.00556 0.01112 0.33754 1.00000
  Fe4 Fe 0.66564 0.33128 0.89118 1.00000
  Pd1 Pd 0.66828 0.33656 0.22032 1.00000
  Pd2 Pd 0.33172 0.66344 0.77968 1.00000
  Rh1 Rh 0.66271 0.32541 0.56056 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
  Rh3 Rh 0.33729 0.67459 0.43944 1.00000
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