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FePd6

Alexandria ALEX

Alex-ID: agm010147487 · Space group: C2/m (#12)

Basic Information

Formula
FePd6
Alex-ID
agm010147487
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
105.12
ų
Cell a
4.7956
Å
Cell b
4.7956
Å
Cell c
6.1845
Å
α angle
82.61
°
β angle
82.61
°
γ angle
48.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FePd6
Fe
1.00 · 14.3%
Pd
6.00 · 85.7%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-0.0741
eV/atom
Corrected total energy
-40.1385
eV
Raw total energy
-40.1385
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
7.2040
Total magnetisation
5.2763
μB

Additional Information

Prototype ID

AB6_2_spg12

Decomposition

FePd8 FePd5

Computed at

2024-11-01 18:21:11.038953

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: agm010147487).

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 agm010147487
data_agm010147487
_cell_length_a     4.79557
_cell_length_b     4.79557
_cell_length_c     6.18449
_cell_angle_alpha  82.60655
_cell_angle_beta   82.60655
_cell_angle_gamma  48.29169
_cell_volume       105.11797
_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 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.28553 0.28553 0.63842 1.00000
  Pd2 Pd 0.56834 0.56834 0.78028 1.00000
  Pd3 Pd 0.85751 0.85751 0.92216 1.00000
  Pd4 Pd 0.14249 0.14249 0.07784 1.00000
  Pd5 Pd 0.43166 0.43166 0.21972 1.00000
  Pd6 Pd 0.71447 0.71447 0.36158 1.00000
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