Hf3Be2IrRh4

High-Entropy Materials HEA

MP-ID: mp-3294737 · Space group: P4/mbm (#127)

Materials Project API

Basic Information

Formula

Hf3Be2IrRh4

MP-ID

mp-3294737

Elements

Sites

Density

13.2632

g/cm³

Volume

289.80

Å³

Cell a

9.3701

Cell b

9.3701

Cell c

3.3007

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mbm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

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
18.94	4.6850	4.3	(2,0,0)
21.20	4.1904	9.4	(2,1,0)
26.91	3.3128	11.0	(2,2,0)
30.25	2.9544	10.7	(1,1,1)
33.20	2.6983	4.9	(2,0,1)
34.51	2.5988	6.1	(3,2,0)
34.59	2.5929	53.0	(2,1,1)
38.43	2.3425	6.8	(4,0,0)
38.50	2.3382	15.9	(2,2,1)
39.66	2.2726	42.2	(4,1,0)
40.86	2.2085	10.5	(3,3,0)
40.93	2.2049	100.0	(3,1,1)
43.18	2.0952	33.4	(4,2,0)
44.37	2.0419	13.5	(3,2,1)
47.60	1.9103	4.0	(4,0,1)
52.60	1.7400	2.7	(5,2,0)
55.47	1.6564	3.1	(4,4,0)
55.70	1.6504	16.3	(0,0,2)
57.34	1.6070	5.1	(5,3,0)
57.39	1.6056	1.5	(5,1,1)
59.16	1.5617	4.5	(6,0,0)
60.11	1.5392	3.3	(5,2,1)
60.27	1.5356	1.3	(2,1,2)
62.71	1.4815	3.5	(6,2,0)

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Energy Properties

Formation Energy/atom

-0.99886

eV/atom

Energy/atom

-30.30230

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.3023

eV/atom

Volume/atom

14.49

Å³

c/a Ratio

0.3523

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

μB

Mag. Ordering

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

Rh · 0.400

Element Family

4d-TM

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2799

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6407

J/mol·K

Ω Parameter

0.4903

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.052%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4387

smaller = more stable mixing

VEC

6.100

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-48.449

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9232

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflwr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294737

Reference Citation

The crystal structure and related material properties of Hf3Be2IrRh4 were obtained from the Materials Project database (MP-ID: mp-3294737, 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_Hf3Be2IrRh4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.37005742
_cell_length_b   9.37005742
_cell_length_c   3.30070359
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Be2IrRh4
_chemical_formula_sum   'Hf6 Be4 Ir2 Rh8'
_cell_volume   289.79509472
_cell_formula_units_Z   2
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  0.17322544  0.67322544  0.00000000  1.0
  Hf  Hf1  1  0.32677456  0.17322544  0.00000000  1.0
  Hf  Hf2  1  0.82677456  0.32677456  0.00000000  1.0
  Hf  Hf3  1  0.50000000  0.50000000  0.00000000  1.0
  Hf  Hf4  1  0.67322544  0.82677456  0.00000000  1.0
  Hf  Hf5  1  0.00000000  0.00000000  0.00000000  1.0
  Be  Be6  1  0.37765958  0.87765958  0.00000000  1.0
  Be  Be7  1  0.12234042  0.37765958  0.00000000  1.0
  Be  Be8  1  0.87765958  0.62234042  0.00000000  1.0
  Be  Be9  1  0.62234042  0.12234042  0.00000000  1.0
  Ir  Ir10  1  0.00000000  0.50000000  0.50000000  1.0
  Ir  Ir11  1  0.50000000  0.00000000  0.50000000  1.0
  Rh  Rh12  1  0.21438428  0.92688966  0.50000000  1.0
  Rh  Rh13  1  0.92688966  0.78561572  0.50000000  1.0
  Rh  Rh14  1  0.42688966  0.71438428  0.50000000  1.0
  Rh  Rh15  1  0.57311034  0.28561572  0.50000000  1.0
  Rh  Rh16  1  0.71438428  0.57311034  0.50000000  1.0
  Rh  Rh17  1  0.28561572  0.42688966  0.50000000  1.0
  Rh  Rh18  1  0.07311034  0.21438428  0.50000000  1.0
  Rh  Rh19  1  0.78561572  0.07311034  0.50000000  1.0

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