Hf2VMo3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201580 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Hf2VMo3

MP-ID

mp-3201580

Elements

Sites

Density

11.0367

g/cm³

Volume

104.68

Å³

Cell a

5.2839

Cell b

5.2839

Cell c

5.2839

α Angle

60.15

β Angle

60.15

γ Angle

60.15

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
20.55	4.3227	20.0	(1,0,0)
23.79	3.7406	3.6	(1,1,0)
33.85	2.6481	38.8	(1,0,-1)
33.85	2.6481	19.4	(0,1,-1)
33.93	2.6419	100.0	(2,1,1)
39.93	2.2581	97.3	(1,1,-1)
39.96	2.2562	42.1	(2,0,1)
39.96	2.2562	84.1	(2,1,0)
40.03	2.2523	62.4	(2,2,1)
41.79	2.1613	13.7	(2,0,0)
41.79	2.1613	27.3	(0,2,0)
41.93	2.1546	13.7	(2,2,2)
53.32	1.7182	3.3	(2,0,-1)
53.49	1.7132	1.3	(3,2,2)
60.56	1.5289	3.7	(2,-1,-1)
60.56	1.5289	7.4	(1,1,-2)
60.61	1.5277	6.4	(3,0,1)
60.61	1.5277	25.6	(3,1,0)
60.61	1.5277	6.4	(1,3,0)
60.77	1.5241	7.3	(3,2,3)
60.77	1.5241	3.6	(3,3,2)
64.69	1.4409	14.9	(2,-1,2)
64.69	1.4409	14.9	(0,3,0)
64.74	1.4399	9.9	(3,0,2)

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Energy Properties

Formation Energy/atom

-0.18216

eV/atom

Energy/atom

-30.61689

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.6169

eV/atom

Volume/atom

17.45

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

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

Mo · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

2.1813

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.023%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3908

smaller = more stable mixing

VEC

5.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.205

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.683

Family

Mo-rich Multi-Component

Matrix Element

Mo · 0.500

Related Tasks

Related computation task IDs (1)

aaahaebs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201580

Reference Citation

The crystal structure and related material properties of Hf2VMo3 were obtained from the Materials Project database (MP-ID: mp-3201580, 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_Hf2VMo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28387706
_cell_length_b   5.28387638
_cell_length_c   5.28387708
_cell_angle_alpha   60.15441256
_cell_angle_beta   60.15441131
_cell_angle_gamma   60.15441961
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2VMo3
_chemical_formula_sum   'Hf2 V1 Mo3'
_cell_volume   104.67895374
_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  0.49989525  0.49989525  0.49989525  1.0
  Hf  Hf1  1  0.75010475  0.75010475  0.75010475  1.0
  V  V2  1  0.12500000  0.12500000  0.12500000  1.0
  Mo  Mo3  1  0.62500000  0.12500000  0.12500000  1.0
  Mo  Mo4  1  0.12500000  0.62500000  0.12500000  1.0
  Mo  Mo5  1  0.12500000  0.12500000  0.62500000  1.0

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