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Fe3Pt4

Alexandria ALEX

Alex-ID: agm008740802 · Space group: C2/m (#12)

Basic Information

Formula
Fe3Pt4
Alex-ID
agm008740802
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
100.59
ų
Cell a
4.7174
Å
Cell b
4.7174
Å
Cell c
6.1744
Å
α angle
82.33
°
β angle
82.33
°
γ angle
47.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3Pt4
Fe
3.00 · 42.9%
Pt
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0625
eV/atom
Formation energy
-0.1538
eV/atom
Corrected total energy
-50.8167
eV
Raw total energy
-50.8167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0170
eV
DOS at Fermi level
5.4992
Total magnetisation
10.0759
μB

Additional Information

Prototype ID

A3B4_20_spg191

Decomposition

Fe11Pt13 Fe3Pt5

Computed at

2024-05-03 19:54:51.811199

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: agm008740802).

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 agm008740802
data_agm008740802
_cell_length_a     4.71737
_cell_length_b     4.71737
_cell_length_c     6.17441
_cell_angle_alpha  82.33432
_cell_angle_beta   82.33432
_cell_angle_gamma  47.73084
_cell_volume       100.58966
_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 0.50000 1.00000
  Fe2 Fe 0.71079 0.71079 0.35108 1.00000
  Fe3 Fe 0.28921 0.28921 0.64892 1.00000
  Pt1 Pt 0.85842 0.85842 0.91841 1.00000
  Pt2 Pt 0.14158 0.14158 0.08159 1.00000
  Pt3 Pt 0.57792 0.57792 0.75617 1.00000
  Pt4 Pt 0.42208 0.42208 0.24383 1.00000
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