HfSiRu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078884 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

HfSiRu

MP-ID

mp-1078884

Elements

Sites

Density

11.0052

g/cm³

Volume

139.26

Å³

Cell a

3.6645

Cell b

6.6240

Cell c

6.6244

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
24.29	3.6645	7.7	(1,0,-1,0)
26.92	3.3122	12.4	(0,1,-1,1)
26.92	3.3122	12.4	(0,1,-1,-2)
26.92	3.3120	12.4	(0,2,-2,-1)
28.91	3.0883	9.5	(1,0,-1,1)
28.91	3.0882	19.1	(1,1,-2,0)
31.18	2.8685	7.3	(0,0,0,2)
31.18	2.8683	14.7	(0,2,-2,0)
36.57	2.4572	100.0	(1,1,-2,1)
36.57	2.4571	50.0	(1,2,-3,-1)
39.91	2.2588	32.8	(1,0,-1,2)
39.91	2.2587	65.6	(1,2,-3,0)
41.65	2.1684	26.4	(0,1,-1,2)
41.65	2.1683	26.4	(0,2,-2,1)
41.66	2.1682	26.4	(0,3,-3,-1)
47.55	1.9123	4.9	(0,0,0,3)
47.55	1.9122	9.9	(0,3,-3,0)
48.80	1.8661	1.6	(1,1,-2,2)
48.80	1.8661	1.6	(1,2,-3,1)
48.80	1.8660	1.6	(1,3,-4,-1)
49.76	1.8323	28.7	(2,0,-2,0)
55.49	1.6561	1.7	(0,2,-2,2)
57.48	1.6033	6.4	(2,1,-3,1)
57.48	1.6033	3.2	(2,2,-4,-1)

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Energy Properties

Formation Energy/atom

-0.93697

eV/atom

Energy/atom

-9.15593

eV/atom

Energy above Hull

0.0163

eV/atom

Uncorrected Energy

-27.4379

eV/atom

Volume/atom

15.47

Å³

c/a Ratio

1.8077

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

0.333

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

0.4230

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.622%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3742

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-48.949

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.419

Family

Hf-rich Multi-Component

Matrix Element

Hf · 0.333

Related Tasks

Related computation task IDs (5)

aaadmokg aaadsmby aaaeknyy aaaeuhme aaafwyey

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078884

Reference Citation

The crystal structure and related material properties of HfSiRu were obtained from the Materials Project database (MP-ID: mp-1078884, 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_HfSiRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.66453528
_cell_length_b   6.62395549
_cell_length_c   6.62438517
_cell_angle_alpha   119.99785282
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSiRu
_chemical_formula_sum   'Hf3 Si3 Ru3'
_cell_volume   139.25856539
_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  0.58464204  0.00000000  1.0
  Hf  Hf1  1  0.50000000  0.41532290  0.41532567  1.0
  Hf  Hf2  1  0.50000000  0.99999623  0.58467433  1.0
  Si  Si3  1  0.00000000  0.33333211  0.66666209  1.0
  Si  Si4  1  0.00000000  0.66667002  0.33333791  1.0
  Si  Si5  1  0.50000000  0.99994988  1.00000000  1.0
  Ru  Ru6  1  0.00000000  0.24610915  0.00000000  1.0
  Ru  Ru7  1  0.00000000  0.75387621  0.75387175  1.0
  Ru  Ru8  1  0.00000000  0.00000446  0.24612825  1.0

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