HfGeRh

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079167 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

HfGeRh

MP-ID

mp-1079167

Elements

Sites

Density

12.0547

g/cm³

Volume

146.31

Å³

Cell a

3.9136

Cell b

6.5700

Cell c

6.5703

α Angle

120.00

β Angle

90.00

γ Angle

90.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

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
15.57	5.6899	1.8	(0,1,-1,0)
22.72	3.9136	8.0	(1,0,-1,0)
27.14	3.2852	4.6	(0,1,-1,1)
27.14	3.2852	4.6	(0,1,-1,-2)
27.15	3.2850	4.6	(0,2,-2,-1)
27.66	3.2245	5.5	(1,0,-1,1)
27.66	3.2245	11.1	(1,1,-2,0)
31.44	2.8451	17.1	(0,0,0,2)
31.45	2.8449	17.1	(0,2,-2,0)
31.45	2.8449	17.1	(0,2,-2,-2)
35.68	2.5162	90.1	(1,1,-2,1)
35.68	2.5162	90.1	(1,1,-2,-2)
35.68	2.5161	90.1	(1,2,-3,-1)
39.15	2.3012	100.0	(1,0,-1,2)
39.15	2.3012	100.0	(1,2,-3,0)
39.15	2.3012	100.0	(1,2,-3,-2)
42.01	2.1507	23.4	(0,1,-1,2)
42.01	2.1507	23.4	(0,1,-1,-3)
42.01	2.1506	23.5	(0,2,-2,1)
42.01	2.1506	23.5	(0,2,-2,-3)
42.01	2.1506	23.4	(0,3,-3,-1)
42.01	2.1506	23.4	(0,3,-3,-2)
46.40	1.9568	85.0	(2,0,-2,0)
47.96	1.8967	12.8	(0,0,0,3)

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Energy Properties

Formation Energy/atom

-0.93546

eV/atom

Energy/atom

-28.65534

eV/atom

Energy above Hull

0.0115

eV/atom

Uncorrected Energy

-28.6553

eV/atom

Volume/atom

16.26

Å³

c/a Ratio

1.6789

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

0.5509

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.323%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4133

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.909

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.422

Family

Hf-rich Multi-Component

Matrix Element

Hf · 0.333

Related Tasks

Related computation task IDs (5)

aaadmlhu aaadsvhg aaaellal aaaeuamq aaafskjd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079167

Reference Citation

The crystal structure and related material properties of HfGeRh were obtained from the Materials Project database (MP-ID: mp-1079167, 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_HfGeRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.91357124
_cell_length_b   6.57001888
_cell_length_c   6.57029677
_cell_angle_alpha   119.99858868
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfGeRh
_chemical_formula_sum   'Hf3 Ge3 Rh3'
_cell_volume   146.30583776
_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  0.50000000  0.57366474  -0.00000000  1.0
  Hf  Hf1  1  0.50000000  0.42632279  0.42634755  1.0
  Hf  Hf2  1  0.50000000  -0.00002376  0.57365245  1.0
  Ge  Ge3  1  -0.00000000  0.33332714  0.66665698  1.0
  Ge  Ge4  1  -0.00000000  0.66667016  0.33334302  1.0
  Ge  Ge5  1  0.50000000  0.00000101  0.00000000  1.0
  Rh  Rh6  1  -0.00000000  0.24841547  0.00000000  1.0
  Rh  Rh7  1  -0.00000000  0.75154403  0.75155962  1.0
  Rh  Rh8  1  -0.00000000  0.99998442  0.24844038  1.0

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