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FeCu3Pd2

Alexandria ALEX

Alex-ID: agm005807907 · Space group: C2/m (#12)

Basic Information

Formula
FeCu3Pd2
Alex-ID
agm005807907
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
159.36
ų
Cell a
3.7022
Å
Cell b
7.0581
Å
Cell c
7.6368
Å
α angle
122.80
°
β angle
90.00
°
γ angle
105.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeCu3Pd2
Fe
2.00 · 16.7%
Cu
6.00 · 50.0%
Pd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0535
eV/atom
Formation energy
-0.0186
eV/atom
Corrected total energy
-62.8797
eV
Raw total energy
-62.8797
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
6.9915
Total magnetisation
7.0290
μB

Additional Information

Prototype ID

AB2C3_865_spg12

Decomposition

FeCu5Pd6 Cu2Pd Fe

Computed at

2023-08-17 18:39:28.502263

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: agm005807907).

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 agm005807907
data_agm005807907
_cell_length_a     3.70224
_cell_length_b     7.05811
_cell_length_c     7.63682
_cell_angle_alpha  122.80202
_cell_angle_beta   90.00000
_cell_angle_gamma  105.20471
_cell_volume       159.36227
_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 0.91497 0.82994 0.04021 1.00000
  Fe2 Fe 0.08503 0.17006 0.95979 1.00000
  Cu1 Cu 0.25199 0.50399 0.38177 1.00000
  Cu2 Cu 0.91910 0.83820 0.53991 1.00000
  Cu3 Cu 0.58082 0.16164 0.69733 1.00000
  Cu4 Cu 0.41918 0.83836 0.30267 1.00000
  Cu5 Cu 0.08090 0.16180 0.46009 1.00000
  Cu6 Cu 0.74801 0.49601 0.61823 1.00000
  Pd1 Pd 0.42003 0.84006 0.78636 1.00000
  Pd2 Pd 0.57997 0.15994 0.21364 1.00000
  Pd3 Pd 0.75116 0.50231 0.13094 1.00000
  Pd4 Pd 0.24884 0.49769 0.86906 1.00000
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