ZnFeRh2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-977361 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

ZnFeRh2

MP-ID

mp-977361

Elements

Sites

Density

10.2141

g/cm³

Volume

53.17

Å³

Cell a

4.2208

Cell b

4.2209

Cell c

4.2209

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 24)

2θ	d (Å)	I	hkl
29.94	2.9846	7.5	(0,1,1)
29.94	2.9846	7.5	(1,1,0)
29.94	2.9846	7.5	(1,0,1)
42.85	2.1104	50.0	(1,1,2)
42.85	2.1104	50.0	(1,2,1)
42.85	2.1104	50.0	(0,1,-1)
42.85	2.1104	100.0	(2,1,1)
42.85	2.1104	50.0	(1,-1,0)
53.15	1.7232	1.6	(2,2,2)
53.15	1.7232	1.6	(0,0,2)
53.15	1.7232	1.6	(0,2,0)
53.15	1.7232	1.6	(2,0,0)
62.21	1.4923	15.8	(0,2,2)
62.21	1.4923	15.8	(2,2,0)
62.21	1.4923	15.8	(2,0,2)
70.56	1.3348	1.4	(1,-1,2)
70.56	1.3348	1.4	(2,1,-1)
78.50	1.2185	7.8	(2,3,3)
78.50	1.2185	7.8	(3,3,2)
78.50	1.2185	15.7	(3,2,3)
78.50	1.2185	7.8	(1,0,3)
78.50	1.2185	7.8	(1,3,0)
78.50	1.2185	7.8	(0,3,1)
78.50	1.2185	7.8	(1,1,-2)

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Energy Properties

Formation Energy/atom

-0.27693

eV/atom

Energy/atom

-6.39152

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.2889

eV/atom

Volume/atom

13.29

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.4161

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.083050

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rh · 0.500

Element Family

4d-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

1.1523

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.624%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2774

smaller = more stable mixing

VEC

9.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.086

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.469

Family

Rh-rich Multi-Component

Matrix Element

Rh · 0.500

Related Tasks

Related computation task IDs (5)

aaadnule aaadwmdo aaaemtjw aaaetevl aaafcwul

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-977361

Reference Citation

The crystal structure and related material properties of ZnFeRh2 were obtained from the Materials Project database (MP-ID: mp-977361, 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_ZnFeRh2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.22083974
_cell_length_b   4.22084913
_cell_length_c   4.22084985
_cell_angle_alpha   59.99989249
_cell_angle_beta   59.99992070
_cell_angle_gamma   59.99986982
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnFeRh2
_chemical_formula_sum   'Zn1 Fe1 Rh2'
_cell_volume   53.17194619
_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
  Zn  Zn0  1  0.74999900  0.74999900  0.74999900  1.0
  Fe  Fe1  1  0.24999900  0.25000000  0.24999900  1.0
  Rh  Rh2  1  0.50000000  0.50000000  0.49999900  1.0
  Rh  Rh3  1  0.00000000  0.99999900  -0.00000000  1.0

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