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Fe(CuPd3)2

Alexandria ALEX

Alex-ID: agm005644071 · Space group: C2/m (#12)

Basic Information

Formula
Fe(CuPd3)2
Alex-ID
agm005644071
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
263.96
ų
Cell a
4.8113
Å
Cell b
7.9103
Å
Cell c
7.9103
Å
α angle
118.46
°
β angle
92.16
°
γ angle
92.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe(CuPd3)2
Fe
2.00 · 11.1%
Cu
4.00 · 22.2%
Pd
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0816
eV/atom
Formation energy
-0.0130
eV/atom
Corrected total energy
-96.1123
eV
Raw total energy
-96.1123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
12.7784
Total magnetisation
9.2827
μB

Additional Information

Prototype ID

AB2C6_1347_spg12

Decomposition

Fe(CuPd3)2

Computed at

2023-07-07 01:48:55.663989

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: agm005644071).

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 agm005644071
data_agm005644071
_cell_length_a     4.81135
_cell_length_b     7.91031
_cell_length_c     7.91031
_cell_angle_alpha  118.45867
_cell_angle_beta   92.15664
_cell_angle_gamma  92.15667
_cell_volume       263.96392
_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 0.25000 0.25002 0.74998 1.00000
  Fe2 Fe 0.75000 0.74998 0.25002 1.00000
  Cu1 Cu 0.50023 0.66890 0.83094 1.00000
  Cu2 Cu 0.99977 0.16906 0.33110 1.00000
  Cu3 Cu 0.49977 0.33110 0.16906 1.00000
  Cu4 Cu 0.00023 0.83094 0.66890 1.00000
  Pd1 Pd 0.50963 0.66922 0.49579 1.00000
  Pd2 Pd 0.99037 0.50421 0.33078 1.00000
  Pd3 Pd 0.49037 0.33078 0.50421 1.00000
  Pd4 Pd 0.00963 0.49579 0.66922 1.00000
  Pd5 Pd 0.23546 0.92120 0.42108 1.00000
  Pd6 Pd 0.26454 0.57892 0.07880 1.00000
  Pd7 Pd 0.76454 0.07880 0.57892 1.00000
  Pd8 Pd 0.73546 0.42108 0.92120 1.00000
  Pd9 Pd 0.99040 0.83093 0.00433 1.00000
  Pd10 Pd 0.50960 0.99567 0.16907 1.00000
  Pd11 Pd 0.00960 0.16907 0.99567 1.00000
  Pd12 Pd 0.49040 0.00433 0.83093 1.00000
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