HfGaRh

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079842 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

HfGaRh

MP-ID

mp-1079842

Elements

Sites

Density

11.8104

g/cm³

Volume

148.10

Å³

Cell a

7.2655

Cell b

7.2655

Cell c

3.2397

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

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
14.08	6.2921	2.7	(1,0,-1,0)
24.50	3.6328	19.7	(2,-1,-1,0)
27.53	3.2397	3.8	(0,0,0,1)
28.37	3.1461	5.6	(2,0,-2,0)
28.37	3.1461	2.8	(2,-2,0,0)
31.05	2.8803	1.9	(1,0,-1,1)
37.19	2.4179	100.0	(2,-1,-1,1)
37.83	2.3782	28.4	(3,-1,-2,0)
39.95	2.2570	58.2	(2,0,-2,1)
43.13	2.0974	37.0	(3,0,-3,0)
43.13	2.0974	18.5	(3,-3,0,0)
47.42	1.9171	11.8	(3,-1,-2,1)
47.42	1.9171	5.9	(3,-2,-1,1)
50.23	1.8164	3.1	(4,-2,-2,0)
52.43	1.7451	5.1	(3,1,-4,0)
52.43	1.7451	10.2	(4,-1,-3,0)
56.84	1.6198	14.4	(0,0,0,2)
58.23	1.5844	3.6	(2,2,-4,1)
58.23	1.5844	7.2	(4,-2,-2,1)
60.23	1.5364	12.5	(4,-1,-3,1)
62.81	1.4794	1.0	(1,1,-2,2)
62.81	1.4794	2.1	(2,-1,-1,2)
64.56	1.4435	2.4	(5,-2,-3,0)
64.56	1.4435	1.2	(5,-3,-2,0)

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Energy Properties

Formation Energy/atom

-0.82057

eV/atom

Energy/atom

-7.60377

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.8023

eV/atom

Volume/atom

16.46

Å³

c/a Ratio

0.4459

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 · 0.333

Element Family

5d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.4954

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.100%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4002

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-31.012

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Hf-rich Multi-Component

Matrix Element

Hf · 0.333

Related Tasks

Related computation task IDs (5)

aaadmloa aaadsslo aaaemaio aaaeuatq aaafcrwg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079842

Reference Citation

The crystal structure and related material properties of HfGaRh were obtained from the Materials Project database (MP-ID: mp-1079842, 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_HfGaRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.26549517
_cell_length_b   7.26549517
_cell_length_c   3.23966167
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999245
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfGaRh
_chemical_formula_sum   'Hf3 Ga3 Rh3'
_cell_volume   148.10194403
_cell_formula_units_Z   3
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  0.39034010  -0.00000000  0.50000000  1.0
  Hf  Hf1  1  -0.00000000  0.39034010  0.50000000  1.0
  Hf  Hf2  1  0.60965990  0.60965990  0.50000000  1.0
  Ga  Ga3  1  0.72454205  -0.00000000  -0.00000000  1.0
  Ga  Ga4  1  -0.00000000  0.72454205  0.00000000  1.0
  Ga  Ga5  1  0.27545795  0.27545795  0.00000000  1.0
  Rh  Rh6  1  0.33333300  0.66666700  -0.00000000  1.0
  Rh  Rh7  1  0.66666700  0.33333300  -0.00000000  1.0
  Rh  Rh8  1  0.00000000  -0.00000000  0.50000000  1.0

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