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Fe3CuPt4

Alexandria ALEX

Alex-ID: agm017252770 · Space group: Pmmm (#47)

Basic Information

Formula
Fe3CuPt4
Alex-ID
agm017252770
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
112.60
ų
Cell a
3.6854
Å
Cell b
3.9181
Å
Cell c
7.7978
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3CuPt4
Fe
3.00 · 37.5%
Cu
1.00 · 12.5%
Pt
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0259
eV/atom
Formation energy
-0.1822
eV/atom
Corrected total energy
-55.3578
eV
Raw total energy
-55.3578
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
5.6285
Total magnetisation
10.6840
μB

Additional Information

Prototype ID

AB3C4_419_spg25

Decomposition

Fe4CuPt5 FeCuPt2

Computed at

2025-03-02 09:39:04

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: agm017252770).

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 agm017252770
data_agm017252770
_cell_length_a     3.68537
_cell_length_b     3.91812
_cell_length_c     7.79781
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       112.59820
_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 0.75443 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
  Fe3 Fe 0.00000 0.00000 0.24557 1.00000
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
  Pt2 Pt 0.50000 0.50000 0.24850 1.00000
  Pt3 Pt 0.50000 0.00000 0.50000 1.00000
  Pt4 Pt 0.50000 0.50000 0.75150 1.00000
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