HfGeRu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1080489 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

HfGeRu

MP-ID

mp-1080489

Elements

Sites

Density

12.0757

g/cm³

Volume

145.29

Å³

Cell a

6.7035

Cell b

6.7035

Cell c

3.7335

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
23.83	3.7335	2.8	(0,0,0,1)
26.59	3.3518	8.1	(2,-1,-1,0)
28.42	3.1402	4.2	(1,0,-1,1)
30.80	2.9027	14.1	(2,0,-2,0)
36.01	2.4941	100.0	(2,-1,-1,1)
39.32	2.2916	88.8	(2,0,-2,1)
41.14	2.1942	16.7	(2,1,-3,0)
41.14	2.1942	33.4	(3,-1,-2,0)
46.95	1.9351	18.1	(3,0,-3,0)
48.10	1.8917	3.5	(2,1,-3,1)
48.10	1.8917	7.1	(3,-1,-2,1)
48.78	1.8667	24.8	(0,0,0,2)
54.78	1.6759	1.1	(2,2,-4,0)
54.78	1.6759	2.3	(4,-2,-2,0)
56.42	1.6309	1.5	(2,-1,-1,2)
57.21	1.6101	10.2	(4,-1,-3,0)
57.21	1.6101	5.1	(4,-3,-1,0)
58.81	1.5701	3.1	(2,0,-2,2)
58.81	1.5701	1.6	(2,-2,0,2)
60.56	1.5289	1.4	(4,-2,-2,1)
62.86	1.4785	9.0	(3,1,-4,1)
62.86	1.4785	9.0	(4,-1,-3,1)
62.86	1.4785	9.0	(4,-3,-1,1)
64.17	1.4514	1.7	(4,0,-4,0)

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Energy Properties

Formation Energy/atom

-0.80698

eV/atom

Energy/atom

-28.95629

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.9563

eV/atom

Volume/atom

16.14

Å³

c/a Ratio

0.5569

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0010

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000010

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

0.6495

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.323%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3873

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.648

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)

aaadmmcn aaadsqzo aaaemjeq aaaeukrr aaafcpqd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1080489

Reference Citation

The crystal structure and related material properties of HfGeRu were obtained from the Materials Project database (MP-ID: mp-1080489, 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_HfGeRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.70351828
_cell_length_b   6.70351828
_cell_length_c   3.73344939
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998916
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfGeRu
_chemical_formula_sum   'Hf3 Ge3 Ru3'
_cell_volume   145.29361983
_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  1.00000000  0.41585708  0.50000000  1.0
  Hf  Hf1  1  0.58414292  0.58414292  0.50000000  1.0
  Hf  Hf2  1  0.41585708  1.00000000  0.50000000  1.0
  Ge  Ge3  1  0.33333300  0.66666700  0.00000000  1.0
  Ge  Ge4  1  0.66666700  0.33333300  -0.00000000  1.0
  Ge  Ge5  1  -0.00000000  -0.00000000  0.50000000  1.0
  Ru  Ru6  1  1.00000000  0.75371754  0.00000000  1.0
  Ru  Ru7  1  0.24628246  0.24628246  0.00000000  1.0
  Ru  Ru8  1  0.75371754  1.00000000  0.00000000  1.0

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