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Fe3Pt4

Alexandria ALEX

Alex-ID: agm005486300 · Space group: I4/mmm (#139)

Basic Information

Formula
Fe3Pt4
Alex-ID
agm005486300
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
102.29
ų
Cell a
10.1104
Å
Cell b
10.1104
Å
Cell c
10.1104
Å
α angle
161.66
°
β angle
161.66
°
γ angle
26.05
°

Composition

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

Energy & Stability

Energy above hull
0.1421
eV/atom
Formation energy
-0.0741
eV/atom
Corrected total energy
-50.2592
eV
Raw total energy
-50.2592
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
5.0814
Total magnetisation
10.3570
μB

Additional Information

Prototype ID

A3B4_16_spg71

Decomposition

Fe11Pt13 Fe3Pt5

Computed at

2023-03-17 23:23:52.932773

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: agm005486300).

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 agm005486300
data_agm005486300
_cell_length_a     10.11036
_cell_length_b     10.11036
_cell_length_c     10.11036
_cell_angle_alpha  161.66015
_cell_angle_beta   161.66015
_cell_angle_gamma  26.04967
_cell_volume       102.28580
_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 0.71324 0.71324 0.00000 1.00000
  Fe3 Fe 0.28676 0.28676 0.00000 1.00000
  Pt1 Pt 0.84768 0.84768 0.00000 1.00000
  Pt2 Pt 0.56953 0.56953 0.00000 1.00000
  Pt3 Pt 0.43047 0.43047 0.00000 1.00000
  Pt4 Pt 0.15232 0.15232 0.00000 1.00000
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