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Fe3CuPt4

Alexandria ALEX

Alex-ID: agm044029342 · Space group: C2/m (#12)

Basic Information

Formula
Fe3CuPt4
Alex-ID
agm044029342
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
112.61
ų
Cell a
4.5967
Å
Cell b
4.5967
Å
Cell c
7.8376
Å
α angle
64.91
°
β angle
64.91
°
γ angle
50.33
°

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
0.0094
eV/atom
Formation energy
-0.1986
eV/atom
Corrected total energy
-55.4893
eV
Raw total energy
-55.4893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
5.1074
Total magnetisation
10.7962
μB

Additional Information

Prototype ID

AB3C4_370_spg12

Decomposition

Fe4CuPt5 FeCuPt2

Computed at

2024-11-07 07:19:50.729602

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: agm044029342).

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 agm044029342
data_agm044029342
_cell_length_a     4.59673
_cell_length_b     4.59673
_cell_length_c     7.83757
_cell_angle_alpha  64.90879
_cell_angle_beta   64.90879
_cell_angle_gamma  50.32910
_cell_volume       112.61476
_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 0.00000 1.00000
  Fe2 Fe 0.49894 0.49894 0.24926 1.00000
  Fe3 Fe 0.50106 0.50106 0.75074 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.25103 0.25103 0.12299 1.00000
  Pt2 Pt 0.24980 0.24980 0.62640 1.00000
  Pt3 Pt 0.75020 0.75020 0.37360 1.00000
  Pt4 Pt 0.74897 0.74897 0.87701 1.00000
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