FeAu3

传统材料 TRA

MP-ID: mp-973557 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

FeAu3

MP-ID

mp-973557

Elements

Sites

Density

15.7450

g/cm³

Volume

68.21

Å³

Cell a

4.5862

Cell b

4.5862

Cell c

4.5862

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 12)

2θ	d (Å)	I	hkl
23.76	3.7446	10.5	(1,1,1)
27.50	3.2429	5.6	(1,1,0)
39.29	2.2931	100.0	(2,1,1)
46.43	1.9556	5.8	(2,2,1)
48.63	1.8723	1.7	(2,2,2)
56.78	1.6215	17.2	(2,2,0)
62.41	1.4880	2.5	(3,2,2)
64.22	1.4503	2.3	(3,2,1)
71.23	1.3239	35.2	(3,3,2)
76.29	1.2482	2.0	(3,3,3)
84.50	1.1466	11.5	(4,2,2)
89.37	1.0963	2.2	(4,3,2)

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Energy Properties

Formation Energy/atom

0.15367

eV/atom

Energy/atom

-4.41924

eV/atom

Energy above Hull

0.1537

eV/atom

Uncorrected Energy

-4.4192

eV/atom

Volume/atom

17.05

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.1097

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.045590

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Au · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.749

Family

Binary Alloy

Matrix Element

Au · 0.750

Related Tasks

Related computation task IDs (5)

aaadnzqs aaadutqq aaaefilb aaaetfxm aaafjczr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-973557

Reference Citation

The crystal structure and related material properties of FeAu3 were obtained from the Materials Project database (MP-ID: mp-973557, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_FeAu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.58618569
_cell_length_b   4.58618569
_cell_length_c   4.58618569
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeAu3
_chemical_formula_sum   'Fe1 Au3'
_cell_volume   68.20872105
_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  0.50000000  0.50000000  0.50000000  1.0
  Au  Au1  1  0.75000000  0.75000000  0.75000000  1.0
  Au  Au2  1  0.25000000  0.25000000  0.25000000  1.0
  Au  Au3  1  0.00000000  0.00000000  0.00000000  1.0

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