HfBRh3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1017578 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

HfBRh3

MP-ID

mp-1017578

Elements

Sites

Density

12.0406

g/cm³

Volume

68.68

Å³

Cell a

4.0953

Cell b

4.0953

Cell c

4.0953

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 12)

2θ	d (Å)	I	hkl
21.70	4.0953	4.5	(1,0,0)
30.88	2.8958	6.8	(1,1,0)
38.06	2.3644	100.0	(1,1,1)
44.23	2.0476	52.0	(2,0,0)
49.79	1.8315	2.5	(2,1,0)
54.92	1.6719	2.8	(2,1,1)
64.34	1.4479	33.6	(2,2,0)
68.77	1.3651	1.3	(2,2,1)
73.07	1.2950	1.2	(3,1,0)
77.27	1.2348	37.3	(3,1,1)
81.40	1.1822	11.5	(2,2,2)
89.55	1.0945	1.6	(3,2,1)

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Energy Properties

Formation Energy/atom

-0.82446

eV/atom

Energy/atom

-25.80575

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.8058

eV/atom

Volume/atom

13.74

Å³

c/a Ratio

1.0000

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

K_VRH

223.425

GPa

G_VRH

101.826

GPa

Young's Modulus E

265.191

GPa

Poisson Ratio ν

0.302

Pugh Ratio K/G

2.194

Vickers Hardness Est.

8.922

GPa

Ductility

Brittle

Anisotropy

0.249

Lame λ

155.541

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rh · 0.600

Element Family

4d-TM

Solute Fraction

0.400

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.5221

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.136%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3796

smaller = more stable mixing

VEC

6.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-35.006

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.574

Family

Interstitial Alloy

Matrix Element

Rh · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2490

Homogeneous Poisson ν

0.3020

Debye Temperature

403.8

Sound Velocity

3,249.1

m/s

Homogeneity

0.3020

Related Tasks

Related computation task IDs (5)

aaadmlwr aaadsrgq aaaehhbg aaaeujwt aaafyhgv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017578

Reference Citation

The crystal structure and related material properties of HfBRh3 were obtained from the Materials Project database (MP-ID: mp-1017578, 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_HfBRh3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.09526278
_cell_length_b   4.09526278
_cell_length_c   4.09526278
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBRh3
_chemical_formula_sum   'Hf1 B1 Rh3'
_cell_volume   68.68237792
_cell_formula_units_Z   1
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  -0.00000000  0.00000000  0.00000000  1.0
  B  B1  1  0.50000000  0.50000000  0.50000000  1.0
  Rh  Rh2  1  0.00000000  0.50000000  0.50000000  1.0
  Rh  Rh3  1  0.50000000  0.50000000  0.00000000  1.0
  Rh  Rh4  1  0.50000000  0.00000000  0.50000000  1.0

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