Fe3Au
Traditional Materials TRAMP-ID: mp-1184413 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Fe3Au
MP-ID
mp-1184413
Elements
2
Sites
8
Density
11.1696
g/cm³
Volume
108.38
ų
Cell a
5.3960
Å
Cell b
5.3960
Å
Cell c
4.2980
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 18.99 | 4.6731 | 16.9 | (1,0,-1,0) |
| 28.21 | 3.1634 | 79.0 | (1,0,-1,1) |
| 33.21 | 2.6980 | 32.0 | (2,-1,-1,0) |
| 38.53 | 2.3365 | 36.9 | (2,0,-2,0) |
| 42.04 | 2.1490 | 39.1 | (0,0,0,2) |
| 44.12 | 2.0528 | 50.0 | (2,-2,0,1) |
| 44.12 | 2.0528 | 100.0 | (2,0,-2,1) |
| 46.51 | 1.9524 | 4.0 | (1,0,-1,2) |
| 51.76 | 1.7663 | 6.1 | (3,-1,-2,0) |
| 51.76 | 1.7663 | 3.0 | (2,1,-3,0) |
| 54.60 | 1.6809 | 16.7 | (2,-1,-1,2) |
| 56.31 | 1.6337 | 11.5 | (3,-1,-2,1) |
| 56.31 | 1.6337 | 5.8 | (2,1,-3,1) |
| 58.34 | 1.5817 | 7.1 | (2,-2,0,2) |
| 58.34 | 1.5817 | 14.1 | (2,0,-2,2) |
| 59.33 | 1.5577 | 2.0 | (3,-3,0,0) |
| 59.33 | 1.5577 | 4.1 | (3,0,-3,0) |
| 68.50 | 1.3697 | 7.2 | (1,0,-1,3) |
| 68.80 | 1.3645 | 5.3 | (3,-1,-2,2) |
| 68.80 | 1.3645 | 2.6 | (2,1,-3,2) |
| 69.71 | 1.3490 | 15.7 | (4,-2,-2,0) |
| 69.71 | 1.3490 | 7.9 | (2,2,-4,0) |
| 75.36 | 1.2612 | 2.1 | (3,-3,0,2) |
| 75.36 | 1.2612 | 4.3 | (3,0,-3,2) |
Energy Properties
Formation Energy/atom
0.15356
eV/atom
Energy/atom
-7.01742
eV/atom
Energy above Hull
0.1536
eV/atom
Uncorrected Energy
-7.0174
eV/atom
Volume/atom
13.55
ų
c/a Ratio
0.7965
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
15.6930
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.144800
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
0.784
Family
Fe-rich Alloy
Matrix Element
Fe · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1184413
Reference Citation
The crystal structure and related material properties of Fe3Au were obtained from the Materials Project database (MP-ID: mp-1184413, 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
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_Fe3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39598691
_cell_length_b 5.39598691
_cell_length_c 4.29800600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001110
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe3Au
_chemical_formula_sum 'Fe6 Au2'
_cell_volume 108.37756140
_cell_formula_units_Z 2
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 0.15524800 0.31049700 0.25000000 1.0
Fe Fe1 1 0.68950300 0.84475200 0.25000000 1.0
Fe Fe2 1 0.15524800 0.84475200 0.25000000 1.0
Fe Fe3 1 0.84475200 0.68950300 0.75000000 1.0
Fe Fe4 1 0.31049700 0.15524800 0.75000000 1.0
Fe Fe5 1 0.84475200 0.15524800 0.75000000 1.0
Au Au6 1 0.33333300 0.66666700 0.75000000 1.0
Au Au7 1 0.66666700 0.33333300 0.25000000 1.0
