Hf2CuRe

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-977567 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Hf2CuRe

MP-ID

mp-977567

Elements

Sites

Density

14.7474

g/cm³

Volume

68.32

Å³

Cell a

4.5886

Cell b

4.5886

Cell c

4.5886

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

Yes

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 11)

2θ	d (Å)	I	hkl
23.75	3.7466	8.6	(1,1,1)
27.49	3.2446	3.4	(1,1,0)
39.27	2.2943	100.0	(2,1,1)
46.41	1.9566	4.6	(2,2,1)
56.74	1.6223	17.1	(2,2,0)
62.37	1.4887	2.0	(3,2,2)
64.18	1.4511	1.4	(3,2,1)
71.18	1.3246	34.8	(3,3,2)
76.24	1.2489	1.6	(3,3,1)
84.45	1.1472	11.2	(4,2,2)
89.31	1.0969	1.7	(4,3,2)

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Energy Properties

Formation Energy/atom

-0.29159

eV/atom

Energy/atom

-9.40701

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.7279

eV/atom

Volume/atom

17.08

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

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

0.6004

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.349%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3000

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-35.380

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.509

Family

Hf-rich Multi-Component

Matrix Element

Hf · 0.500

Related Tasks

Related computation task IDs (5)

aaadnzbz aaadtqhv aaaehaba aaaeteus aaafosrg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-977567

Reference Citation

The crystal structure and related material properties of Hf2CuRe were obtained from the Materials Project database (MP-ID: mp-977567, 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_Hf2CuRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.58861700
_cell_length_b   4.58861700
_cell_length_c   4.58861700
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2CuRe
_chemical_formula_sum   'Hf2 Cu1 Re1'
_cell_volume   68.31725888
_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  0.00000000  0.00000000  1.0
  Hf  Hf1  1  0.49999900  0.49999900  0.49999900  1.0
  Cu  Cu2  1  0.25000000  0.25000000  0.25000000  1.0
  Re  Re3  1  0.74999900  0.74999900  0.74999900  1.0

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