HfAsRu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079079 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

HfAsRu

MP-ID

mp-1079079

Elements

Sites

Density

12.2263

g/cm³

Volume

144.43

Å³

Cell a

3.8883

Cell b

6.5492

Cell c

6.5492

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

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
22.87	3.8883	4.5	(1,0,-1,0)
27.23	3.2746	6.6	(0,1,-1,1)
27.23	3.2746	3.3	(0,2,-2,-1)
27.82	3.2070	2.3	(1,0,-1,1)
27.82	3.2070	4.5	(1,1,-2,0)
31.55	2.8359	7.5	(0,0,0,2)
31.55	2.8359	15.0	(0,2,-2,0)
35.85	2.5047	100.0	(1,1,-2,1)
35.85	2.5047	50.0	(1,2,-3,-1)
39.32	2.2912	47.9	(1,0,-1,2)
39.32	2.2912	95.7	(1,2,-3,0)
42.15	2.1437	24.1	(0,1,-1,2)
42.15	2.1437	24.1	(0,2,-2,1)
42.15	2.1437	24.1	(0,3,-3,-1)
46.72	1.9442	43.6	(2,0,-2,0)
48.13	1.8906	8.0	(0,0,0,3)
48.13	1.8906	16.0	(0,3,-3,0)
48.49	1.8773	5.2	(1,1,-2,2)
48.49	1.8773	5.2	(1,2,-3,1)
48.49	1.8773	5.2	(1,3,-4,-1)
54.92	1.6717	2.1	(2,1,-3,1)
54.92	1.6717	1.1	(2,2,-4,-1)
56.18	1.6373	3.6	(0,2,-2,2)
56.18	1.6373	1.8	(0,4,-4,-2)

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Energy Properties

Formation Energy/atom

-0.78528

eV/atom

Energy/atom

-8.75251

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.2895

eV/atom

Volume/atom

16.05

Å³

c/a Ratio

1.6843

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

0.9419

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.249%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4196

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.051

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.390

Family

Hf-rich Multi-Component

Matrix Element

Hf · 0.333

Related Tasks

Related computation task IDs (5)

aaadmrwz aaadssbw aaaemibe aaaeupdh aaafxikh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079079

Reference Citation

The crystal structure and related material properties of HfAsRu were obtained from the Materials Project database (MP-ID: mp-1079079, 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_HfAsRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.88829580
_cell_length_b   6.54919067
_cell_length_c   6.54921615
_cell_angle_alpha   119.99987079
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfAsRu
_chemical_formula_sum   'Hf3 As3 Ru3'
_cell_volume   144.43333917
_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  0.58088599  0.00000000  1.0
  Hf  Hf1  1  0.50000000  0.41908368  0.41909465  1.0
  Hf  Hf2  1  0.50000000  0.99998902  0.58090535  1.0
  As  As3  1  -0.00000000  0.33332252  0.66668795  1.0
  As  As4  1  -0.00000000  0.66663456  0.33331205  1.0
  As  As5  1  0.50000000  0.00001097  0.00000000  1.0
  Ru  Ru6  1  -0.00000000  0.24581433  0.00000000  1.0
  Ru  Ru7  1  0.00000000  0.75416620  0.75417246  1.0
  Ru  Ru8  1  0.00000000  0.99999274  0.24582754  1.0

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