Hf2FeCu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1093742 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Hf2FeCu

MP-ID

mp-1093742

Elements

Sites

Density

0.8517

g/cm³

Volume

928.81

Å³

Cell a

11.2076

Cell b

11.2076

Cell c

11.2076

α Angle

129.36

β Angle

116.90

γ Angle

85.03

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
9.25	9.5638	100.0	(1,0,0)
10.71	8.2613	36.7	(1,1,-1)
15.11	5.8642	17.4	(1,-1,1)
17.79	4.9852	24.1	(2,1,-1)
18.51	4.7931	1.9	(1,-1,-1)
18.55	4.7819	21.8	(2,0,0)
20.73	4.2850	5.7	(0,1,1)
21.43	4.1458	2.6	(0,2,0)
21.51	4.1307	7.7	(2,2,-2)
23.38	3.8044	12.6	(2,-1,1)
23.98	3.7111	2.0	(0,0,2)
25.79	3.4551	3.4	(1,2,0)
26.33	3.3853	3.2	(1,1,1)
26.39	3.3770	9.4	(3,1,-1)
27.99	3.1880	8.1	(3,0,0)
28.05	3.1807	8.0	(3,2,-2)
28.45	3.1372	1.1	(1,-2,-1)
28.53	3.1290	1.3	(1,3,-1)
28.96	3.0830	1.1	(1,-1,-2)
29.99	2.9798	2.3	(1,0,2)
30.49	2.9321	3.2	(2,-2,2)
30.96	2.8884	1.8	(0,2,1)
32.36	2.7663	1.6	(0,1,2)
32.40	2.7632	5.5	(3,-1,1)

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Energy Properties

Formation Energy/atom

3.20533

eV/atom

Energy/atom

-4.91557

eV/atom

Energy above Hull

3.4381

eV/atom

Uncorrected Energy

-4.9156

eV/atom

Volume/atom

232.20

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9465

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.002100

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Hf · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.7420

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.200%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2836

smaller = more stable mixing

VEC

6.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.827

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.269

Family

Hf-rich Multi-Component

Matrix Element

Hf · 0.500

Related Tasks

Related computation task IDs (2)

aaadrsut aaaecxqd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1093742

Reference Citation

The crystal structure and related material properties of Hf2FeCu were obtained from the Materials Project database (MP-ID: mp-1093742, 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_Hf2FeCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.20764454
_cell_length_b   11.20764454
_cell_length_c   11.20764454
_cell_angle_alpha   129.36187410
_cell_angle_beta   116.90168227
_cell_angle_gamma   85.02753001
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2FeCu
_chemical_formula_sum   'Hf2 Fe1 Cu1'
_cell_volume   928.81263144
_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
  Hf  Hf0  1  0.00000000  0.22234200  0.22234200  1.0
  Hf  Hf1  1  0.00000000  0.77765800  0.77765800  1.0
  Fe  Fe2  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu3  1  0.00000000  0.50000000  0.50000000  1.0

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