Hf2FeRh

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1093826 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Hf2FeRh

MP-ID

mp-1093826

Elements

Sites

Density

1.2706

g/cm³

Volume

674.03

Å³

Cell a

9.9920

Cell b

9.9920

Cell c

9.9920

α Angle

127.28

β Angle

116.96

γ Angle

86.61

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
10.43	8.4846	100.0	(1,0,0)
12.17	7.2714	35.9	(1,1,-1)
16.97	5.2235	17.2	(1,-1,1)
20.01	4.4366	1.4	(1,-1,-1)
20.19	4.3973	23.0	(2,1,-1)
20.94	4.2423	21.1	(2,0,0)
22.62	3.9315	4.2	(0,1,1)
23.49	3.7873	1.9	(0,2,0)
24.48	3.6357	7.2	(2,2,-2)
26.32	3.3866	12.1	(2,-1,1)
26.36	3.3815	1.4	(0,0,2)
28.58	3.1231	2.4	(1,2,0)
29.12	3.0661	2.3	(1,1,1)
29.94	2.9840	8.7	(3,1,-1)
31.64	2.8282	7.5	(3,0,0)
31.94	2.8020	7.3	(3,2,-2)
33.28	2.6919	1.6	(1,0,2)
34.34	2.6117	3.0	(2,-2,2)
36.28	2.4761	1.3	(2,2,0)
36.56	2.4580	5.1	(3,-1,1)
37.09	2.4238	2.4	(3,3,-3)
37.72	2.3849	1.2	(2,1,1)
37.98	2.3691	1.2	(2,3,-1)
40.41	2.2323	3.9	(4,1,-1)

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Energy Properties

Formation Energy/atom

3.02979

eV/atom

Energy/atom

-5.90738

eV/atom

Energy above Hull

3.6065

eV/atom

Uncorrected Energy

-5.9074

eV/atom

Volume/atom

168.51

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.1722

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000260

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

0.4727

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.224%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4097

smaller = more stable mixing

VEC

6.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-41.417

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)

aaaedjxz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1093826

Reference Citation

The crystal structure and related material properties of Hf2FeRh were obtained from the Materials Project database (MP-ID: mp-1093826, 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_Hf2FeRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.99202004
_cell_length_b   9.99202004
_cell_length_c   9.99202004
_cell_angle_alpha   127.28006757
_cell_angle_beta   116.96442216
_cell_angle_gamma   86.60904587
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2FeRh
_chemical_formula_sum   'Hf2 Fe1 Rh1'
_cell_volume   674.03183942
_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  0.23824600  0.23824600  1.0
  Hf  Hf1  1  0.00000000  0.76175400  0.76175400  1.0
  Fe  Fe2  1  0.00000000  0.00000000  0.00000000  1.0
  Rh  Rh3  1  0.00000000  0.50000000  0.50000000  1.0

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