Hf2VRh5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3292046 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

Hf2VRh5

MP-ID

mp-3292046

Elements

Sites

Density

12.6021

g/cm³

Volume

243.10

Å³

Cell a

4.1256

Cell b

5.4992

Cell c

10.7149

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbam

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

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
16.55	5.3574	3.4	(0,0,2)
18.13	4.8925	5.7	(0,1,1)
21.54	4.1256	12.7	(1,0,0)
23.18	3.8374	9.4	(0,1,2)
31.85	2.8098	4.7	(1,1,2)
33.45	2.6787	2.0	(0,0,4)
33.65	2.6633	5.6	(0,2,1)
37.09	2.4239	18.6	(1,1,3)
37.34	2.4082	13.5	(0,1,4)
39.38	2.2880	48.9	(1,2,0)
40.14	2.2467	100.0	(1,0,4)
40.31	2.2376	74.4	(1,2,1)
41.44	2.1788	26.6	(0,2,3)
43.51	2.0798	10.2	(1,1,4)
43.89	2.0628	47.0	(2,0,0)
47.17	1.9266	1.9	(1,2,3)
47.38	1.9187	24.0	(0,2,4)
47.86	1.9008	1.1	(2,1,1)
50.21	1.8169	2.6	(2,1,2)
54.27	1.6903	13.1	(0,2,5)
55.52	1.6551	1.4	(1,3,1)
56.29	1.6344	1.0	(2,0,4)
56.42	1.6309	2.6	(2,2,1)
56.42	1.6308	5.1	(0,3,3)

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Energy Properties

Formation Energy/atom

-0.81452

eV/atom

Energy/atom

-28.94871

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.9487

eV/atom

Volume/atom

15.19

Å³

c/a Ratio

2.5972

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.6913

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002840

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rh · 0.625

Element Family

4d-TM

Solute Fraction

0.375

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9003

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4847

J/mol·K

Ω Parameter

0.4248

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.719%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4318

smaller = more stable mixing

VEC

7.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-40.483

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8194

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.600

Family

Rh-rich Multi-Component

Matrix Element

Rh · 0.625

Related Tasks

Related computation task IDs (1)

aaahfhxe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292046

Reference Citation

The crystal structure and related material properties of Hf2VRh5 were obtained from the Materials Project database (MP-ID: mp-3292046, 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

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Raw CIF Data

# generated using pymatgen
data_Hf2VRh5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.12561155
_cell_length_b   5.49924271
_cell_length_c   10.71488274
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2VRh5
_chemical_formula_sum   'Hf4 V2 Rh10'
_cell_volume   243.09646583
_cell_formula_units_Z   2
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  0.16663039  0.64407522  1.0
  Hf  Hf1  1  0.50000000  0.83336961  0.35592478  1.0
  Hf  Hf2  1  0.50000000  0.66663039  0.85592478  1.0
  Hf  Hf3  1  0.50000000  0.33336961  0.14407522  1.0
  V  V4  1  0.00000000  0.50000000  0.50000000  1.0
  V  V5  1  0.00000000  0.00000000  0.00000000  1.0
  Rh  Rh6  1  0.50000000  0.17965841  0.89840323  1.0
  Rh  Rh7  1  0.50000000  0.82034159  0.10159677  1.0
  Rh  Rh8  1  0.50000000  0.67965841  0.60159677  1.0
  Rh  Rh9  1  0.50000000  0.32034159  0.39840323  1.0
  Rh  Rh10  1  0.00000000  0.41818654  0.73693435  1.0
  Rh  Rh11  1  0.00000000  0.58181346  0.26306565  1.0
  Rh  Rh12  1  0.00000000  0.00000000  0.50000000  1.0
  Rh  Rh13  1  0.00000000  0.50000000  0.00000000  1.0
  Rh  Rh14  1  0.00000000  0.08181346  0.23693435  1.0
  Rh  Rh15  1  0.00000000  0.91818654  0.76306565  1.0

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