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Fe4Pd4Pt3

Alexandria ALEX

Alex-ID: agm009400985 · Space group: Immm (#71)

Basic Information

Formula
Fe4Pd4Pt3
Alex-ID
agm009400985
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
158.87
ų
Cell a
15.5441
Å
Cell b
15.5441
Å
Cell c
15.5441
Å
α angle
169.84
°
β angle
166.13
°
γ angle
17.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe4Pd4Pt3
Fe
4.00 · 36.4%
Pd
4.00 · 36.4%
Pt
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0275
eV/atom
Formation energy
-0.1359
eV/atom
Corrected total energy
-74.3813
eV
Raw total energy
-74.3813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
8.7241
Total magnetisation
-0.1905
μB

Additional Information

Prototype ID

A3B4C4_55_spg71

Decomposition

Fe2Pd7 Fe2Pd2Pt Fe4PdPt5

Computed at

2024-03-21 06:22:24

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: agm009400985).

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 agm009400985
data_agm009400985
_cell_length_a     15.54414
_cell_length_b     15.54414
_cell_length_c     15.54414
_cell_angle_alpha  169.83853
_cell_angle_beta   166.12687
_cell_angle_gamma  17.22611
_cell_volume       158.86525
_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 0.45441 0.95441 0.50000 1.00000
  Fe2 Fe 0.54559 0.04559 0.50000 1.00000
  Fe3 Fe 0.18145 0.68145 0.50000 1.00000
  Fe4 Fe 0.81855 0.31855 0.50000 1.00000
  Pd1 Pd 0.91197 0.41197 0.50000 1.00000
  Pd2 Pd 0.72616 0.22616 0.50000 1.00000
  Pd3 Pd 0.27384 0.77384 0.50000 1.00000
  Pd4 Pd 0.08803 0.58803 0.50000 1.00000
  Pt1 Pt 0.36235 0.86235 0.50000 1.00000
  Pt2 Pt 0.63765 0.13765 0.50000 1.00000
  Pt3 Pt 0.00000 0.50000 0.50000 1.00000
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