Hf2FeRu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1093816 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Hf2FeRu

MP-ID

mp-1093816

Elements

Sites

Density

1.2734

g/cm³

Volume

670.16

Å³

Cell a

9.9824

Cell b

9.9824

Cell c

9.9824

α Angle

126.36

β Angle

118.74

γ Angle

85.77

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
10.59	8.3517	100.0	(1,0,0)
12.10	7.3141	37.6	(1,1,-1)
17.44	5.0863	16.7	(1,-1,1)
19.71	4.5036	1.6	(1,-1,-1)
20.20	4.3970	23.8	(2,1,-1)
21.28	4.1758	21.0	(2,0,0)
22.43	3.9640	4.7	(0,1,1)
23.19	3.8349	2.2	(0,2,0)
24.34	3.6570	7.6	(2,2,-2)
26.43	3.3718	1.6	(0,0,2)
26.99	3.3033	11.7	(2,-1,1)
28.37	3.1462	2.7	(1,2,0)
29.16	3.0621	2.5	(1,1,1)
30.10	2.9692	8.8	(3,1,-1)
31.51	2.8389	1.0	(1,3,-1)
31.83	2.8117	7.6	(3,2,-2)
32.15	2.7839	7.4	(3,0,0)
33.65	2.6636	1.8	(1,0,2)
35.29	2.5432	2.9	(2,-2,2)
36.24	2.4789	1.5	(2,2,0)
36.87	2.4380	2.6	(3,3,-3)
37.44	2.4021	4.9	(3,-1,1)
37.72	2.3850	1.3	(2,3,-1)
38.00	2.3680	1.3	(2,1,1)

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Energy Properties

Formation Energy/atom

3.28362

eV/atom

Energy/atom

-6.13108

eV/atom

Energy above Hull

3.8302

eV/atom

Uncorrected Energy

-6.1311

eV/atom

Volume/atom

167.54

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.5596

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.000840

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

0.5144

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.224%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3807

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-39.616

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 (1)

aaaedhiy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1093816

Reference Citation

The crystal structure and related material properties of Hf2FeRu were obtained from the Materials Project database (MP-ID: mp-1093816, 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_Hf2FeRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.98237810
_cell_length_b   9.98237810
_cell_length_c   9.98237810
_cell_angle_alpha   126.36469545
_cell_angle_beta   118.73530504
_cell_angle_gamma   85.77423258
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2FeRu
_chemical_formula_sum   'Hf2 Fe1 Ru1'
_cell_volume   670.15715224
_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  0.24866000  0.24866000  1.0
  Hf  Hf1  1  0.00000000  0.75134000  0.75134000  1.0
  Fe  Fe2  1  0.00000000  0.00000000  0.00000000  1.0
  Ru  Ru3  1  0.00000000  0.50000000  0.50000000  1.0

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