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FeCu2Pt3

Alexandria ALEX

Alex-ID: agm039167166 · Space group: Cmmm (#65)

Basic Information

Formula
FeCu2Pt3
Alex-ID
agm039167166
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
84.04
ų
Cell a
6.2462
Å
Cell b
6.2462
Å
Cell c
3.5910
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeCu2Pt3
Fe
1.00 · 16.7%
Cu
2.00 · 33.3%
Pt
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0264
eV/atom
Formation energy
-0.1541
eV/atom
Corrected total energy
-35.9714
eV
Raw total energy
-35.9714
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5421
Total magnetisation
4.1008
μB

Additional Information

Prototype ID

AB2C3_1433_spg44

Decomposition

FeCuPt2 CuPt

Computed at

2025-04-15 05:30:32

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: agm039167166).

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 agm039167166
data_agm039167166
_cell_length_a     6.24625
_cell_length_b     6.24625
_cell_length_c     3.59105
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.14497
_cell_volume       84.03508
_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 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.83359 0.16641 0.50000 1.00000
  Cu2 Cu 0.16641 0.83359 0.50000 1.00000
  Pt1 Pt 0.33411 0.66589 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
  Pt3 Pt 0.66589 0.33411 0.00000 1.00000
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