Navigation

HEAS Data Platform · Materials Science Database

Fe4Cu4Pt3

Alexandria ALEX

Alex-ID: agm009407791 · Space group: Immm (#71)

Basic Information

Formula
Fe4Cu4Pt3
Alex-ID
agm009407791
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
144.84
ų
Cell a
14.7828
Å
Cell b
14.7828
Å
Cell c
14.7828
Å
α angle
169.47
°
β angle
165.79
°
γ angle
17.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe4Cu4Pt3
Fe
4.00 · 36.4%
Cu
4.00 · 36.4%
Pt
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0723
eV/atom
Formation energy
-0.0418
eV/atom
Corrected total energy
-69.2143
eV
Raw total energy
-69.2143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
6.9460
Total magnetisation
12.3438
μB

Additional Information

Prototype ID

A3B4C4_15_spg47

Decomposition

Fe4CuPt5 Fe Cu

Computed at

2024-07-19 07:13:49.852780

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: agm009407791).

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 agm009407791
data_agm009407791
_cell_length_a     14.78281
_cell_length_b     14.78281
_cell_length_c     14.78281
_cell_angle_alpha  169.47440
_cell_angle_beta   165.79192
_cell_angle_gamma  17.71457
_cell_volume       144.83518
_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 0.90863 0.40863 0.50000 1.00000
  Fe2 Fe 0.72825 0.22825 0.50000 1.00000
  Fe3 Fe 0.27175 0.77175 0.50000 1.00000
  Fe4 Fe 0.09137 0.59137 0.50000 1.00000
  Cu1 Cu 0.45397 0.95397 0.50000 1.00000
  Cu2 Cu 0.54603 0.04603 0.50000 1.00000
  Cu3 Cu 0.18465 0.68465 0.50000 1.00000
  Cu4 Cu 0.81535 0.31535 0.50000 1.00000
  Pt1 Pt 0.36297 0.86297 0.50000 1.00000
  Pt2 Pt 0.63703 0.13703 0.50000 1.00000
  Pt3 Pt 0.00000 0.50000 0.50000 1.00000
Get direct link