HfSnRh

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1080518 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

HfSnRh

MP-ID

mp-1080518

Elements

Sites

Density

12.0925

g/cm³

Volume

164.83

Å³

Cell a

3.5973

Cell b

7.2736

Cell c

7.2738

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
24.48	3.6369	4.4	(0,1,-1,-2)
24.48	3.6369	4.4	(0,1,-1,1)
24.48	3.6368	4.4	(0,2,-2,-1)
28.34	3.1497	4.4	(0,0,0,2)
28.34	3.1496	8.9	(0,2,-2,-2)
35.09	2.5576	100.0	(1,1,-2,-2)
35.09	2.5576	100.0	(1,1,-2,1)
35.09	2.5575	99.9	(1,2,-3,-1)
37.78	2.3809	17.7	(0,1,-1,-3)
37.78	2.3809	17.7	(0,1,-1,2)
37.79	2.3809	17.7	(0,2,-2,-3)
37.79	2.3809	17.7	(0,2,-2,1)
37.79	2.3809	35.4	(0,3,-3,-2)
37.97	2.3697	61.5	(1,0,-1,2)
37.97	2.3697	61.5	(1,2,-3,-2)
37.97	2.3697	61.5	(1,2,-3,0)
43.08	2.0998	42.3	(0,0,0,3)
43.08	2.0997	42.3	(0,3,-3,-3)
43.08	2.0997	42.3	(0,3,-3,0)
45.70	1.9855	7.7	(1,1,-2,-3)
45.70	1.9855	7.7	(1,1,-2,2)
45.70	1.9854	7.7	(1,2,-3,-3)
45.70	1.9854	7.7	(1,2,-3,1)
45.70	1.9854	7.7	(1,3,-4,-2)

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Energy Properties

Formation Energy/atom

-0.71207

eV/atom

Energy/atom

-7.82243

eV/atom

Energy above Hull

0.0153

eV/atom

Uncorrected Energy

-7.8224

eV/atom

Volume/atom

18.31

Å³

c/a Ratio

2.0220

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

0.6603

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.043%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4080

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.201

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 (6)

aaaddgdj aaadisra aaadnegk aaadsxgj aaaerlew aaafxdgx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1080518

Reference Citation

The crystal structure and related material properties of HfSnRh were obtained from the Materials Project database (MP-ID: mp-1080518, 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_HfSnRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.59733761
_cell_length_b   7.27360456
_cell_length_c   7.27381486
_cell_angle_alpha   119.99906471
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSnRh
_chemical_formula_sum   'Hf3 Sn3 Rh3'
_cell_volume   164.82680949
_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  0.60376521  0.00000000  1.0
  Hf  Hf1  1  0.50000000  0.39623011  0.39621194  1.0
  Hf  Hf2  1  0.50000000  0.00001718  0.60378806  1.0
  Sn  Sn3  1  -0.00000000  0.26908499  -0.00000000  1.0
  Sn  Sn4  1  0.00000000  0.73088325  0.73088781  1.0
  Sn  Sn5  1  0.00000000  -0.00000456  0.26911219  1.0
  Rh  Rh6  1  -0.00000000  0.33331625  0.66668649  1.0
  Rh  Rh7  1  0.00000000  0.66662876  0.33331351  1.0
  Rh  Rh8  1  0.50000000  0.99997881  -0.00000000  1.0

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