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Fe3Pt

Traditional Materials TRA

MP-ID: mp-11798 · Space group: P4/mmm (#123)

Basic Information

Formula
Fe3Pt
MP-ID
mp-11798
Elements
2
Sites
4
Density
11.4434
g/cm³
Volume
52.62
ų
Cell a
3.8267
Å
Cell b
3.8267
Å
Cell c
3.5933
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 22)
2θd (Å)Ihkl
23.24 3.8267 29.0 (1,0,0)
24.78 3.5933 12.5 (0,0,1)
33.11 2.7059 12.2 (1,1,0)
34.23 2.6195 22.3 (1,0,1)
41.79 2.1616 100.0 (1,1,1)
47.52 1.9134 34.2 (2,0,0)
50.82 1.7967 13.9 (0,0,2)
53.55 1.7114 6.7 (2,1,0)
54.32 1.6889 6.4 (2,0,1)
56.59 1.6263 5.7 (1,0,2)
59.86 1.5451 9.8 (2,1,1)
62.00 1.4968 4.4 (1,1,2)
69.47 1.3530 10.5 (2,2,0)
72.12 1.3097 18.8 (2,0,2)
74.37 1.2756 1.3 (3,0,0)
75.01 1.2662 2.6 (2,2,1)
76.94 1.2392 4.9 (2,1,2)
79.15 1.2101 2.3 (3,1,0)
79.78 1.2021 2.3 (3,0,1)
84.48 1.1468 24.6 (3,1,1)
84.82 1.1431 2.0 (1,0,3)
89.48 1.0953 10.9 (1,1,3)
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Energy Properties

Formation Energy/atom
-0.07330
eV/atom
Energy/atom
-7.94360
eV/atom
Energy above Hull
0.0427
eV/atom
Uncorrected Energy
-7.9436
eV/atom
Volume/atom
13.15
ų
c/a Ratio
0.9390

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
8.4746
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.161060
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.858
Family
Fe-rich Alloy
Matrix Element
Fe · 0.750

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-11798
Reference Citation

The crystal structure and related material properties of Fe3Pt were obtained from the Materials Project database (MP-ID: mp-11798, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Fe3Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.82670800
_cell_length_b   3.82670800
_cell_length_c   3.59329000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3Pt
_chemical_formula_sum   'Fe3 Pt1'
_cell_volume   52.61903963
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Fe  Fe0  1  0.00000000  0.50000000  0.00000000  1.0
  Fe  Fe1  1  0.50000000  0.00000000  0.00000000  1.0
  Fe  Fe2  1  0.00000000  0.00000000  0.50000000  1.0
  Pt  Pt3  1  0.50000000  0.50000000  0.50000000  1.0
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