FeCu3

Traditional Materials TRA

MP-ID: mp-1184444 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

FeCu3

MP-ID

mp-1184444

Elements

Sites

Density

8.5047

g/cm³

Volume

96.25

Å³

Cell a

5.1689

Cell b

5.1689

Cell c

4.1599

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

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 9)

2θ	d (Å)	I	hkl
40.30	2.2382	25.0	(2,0,-2,0)
43.51	2.0800	26.5	(0,0,0,2)
46.05	1.9710	100.0	(2,0,-2,1)
60.79	1.5236	13.6	(2,0,-2,2)
73.25	1.2922	14.8	(4,-2,-2,0)
81.69	1.1788	16.2	(2,0,-2,3)
87.08	1.1191	2.3	(4,0,-4,0)
89.23	1.0976	11.6	(4,-2,-2,2)
89.23	1.0976	5.8	(2,2,-4,2)

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Energy Properties

Formation Energy/atom

0.18125

eV/atom

Energy/atom

-5.01066

eV/atom

Energy above Hull

0.1813

eV/atom

Uncorrected Energy

-5.0107

eV/atom

Volume/atom

12.03

Å³

c/a Ratio

0.8048

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.2010

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.054040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.731

Family

Cu-based Alloy

Matrix Element

Cu · 0.750

Related Tasks

Related computation task IDs (5)

aaadonwq aaadvqns aaadyghw aaaesoro aaafbayx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1184444

Reference Citation

The crystal structure and related material properties of FeCu3 were obtained from the Materials Project database (MP-ID: mp-1184444, 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_FeCu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16888413
_cell_length_b   5.16888413
_cell_length_c   4.15990000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000163
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCu3
_chemical_formula_sum   'Fe2 Cu6'
_cell_volume   96.25141179
_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  0.33333300  0.66666700  0.75000000  1.0
  Fe  Fe1  1  0.66666700  0.33333300  0.25000000  1.0
  Cu  Cu2  1  0.16677600  0.33355100  0.25000000  1.0
  Cu  Cu3  1  0.66644900  0.83322400  0.25000000  1.0
  Cu  Cu4  1  0.16677600  0.83322400  0.25000000  1.0
  Cu  Cu5  1  0.83322400  0.66644900  0.75000000  1.0
  Cu  Cu6  1  0.33355100  0.16677600  0.75000000  1.0
  Cu  Cu7  1  0.83322400  0.16677600  0.75000000  1.0

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