Hf2V3Co

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201825 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Hf2V3Co

MP-ID

mp-3201825

Elements

Sites

Density

10.2118

g/cm³

Volume

92.48

Å³

Cell a

5.0823

Cell b

5.0823

Cell c

5.0698

α Angle

59.92

β Angle

59.92

γ Angle

60.00

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
21.42	4.1480	36.6	(1,0,0)
21.49	4.1344	17.4	(0,0,1)
35.32	2.5411	53.1	(1,-1,0)
35.32	2.5411	26.6	(2,1,1)
35.41	2.5349	46.0	(0,1,-1)
35.41	2.5349	23.0	(1,0,-1)
41.68	2.1668	28.5	(2,0,1)
41.68	2.1668	14.2	(2,2,1)
41.72	2.1649	100.0	(1,-1,1)
41.80	2.1610	47.9	(1,0,2)
43.64	2.0740	4.7	(0,2,0)
43.64	2.0740	9.5	(2,2,2)
43.79	2.0672	5.1	(0,0,2)
50.88	1.7946	3.2	(2,0,2)
50.88	1.7946	1.6	(2,2,0)
55.75	1.6488	2.2	(1,-2,0)
55.75	1.6488	4.4	(2,-1,0)
55.85	1.6462	1.5	(0,2,-1)
55.85	1.6462	2.9	(2,2,3)
55.94	1.6437	3.6	(1,0,-2)
63.40	1.4671	4.9	(0,3,1)
63.40	1.4671	9.9	(3,0,1)
63.46	1.4659	8.6	(1,-2,1)
63.46	1.4659	17.2	(3,2,3)

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Energy Properties

Formation Energy/atom

-0.15160

eV/atom

Energy/atom

-24.45257

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.4526

eV/atom

Volume/atom

15.41

Å³

c/a Ratio

0.9976

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

V · 0.500

Element Family

3d-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

1.3247

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.397%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2051

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.102

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

V-rich Multi-Component

Matrix Element

V · 0.500

Related Tasks

Related computation task IDs (1)

aaahaeld

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201825

Reference Citation

The crystal structure and related material properties of Hf2V3Co were obtained from the Materials Project database (MP-ID: mp-3201825, 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_Hf2V3Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08226941
_cell_length_b   5.08226981
_cell_length_c   5.06980951
_cell_angle_alpha   59.91866865
_cell_angle_beta   59.91866418
_cell_angle_gamma   60.00000444
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2V3Co
_chemical_formula_sum   'Hf2 V3 Co1'
_cell_volume   92.48196752
_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  0.25054757  0.25054757  0.24835630  1.0
  Hf  Hf1  1  0.99945243  0.99945243  0.00164370  1.0
  V  V2  1  0.62500000  0.12500000  0.62500000  1.0
  V  V3  1  0.12500000  0.62500000  0.62500000  1.0
  V  V4  1  0.62500000  0.62500000  0.62500000  1.0
  Co  Co5  1  0.62500000  0.62500000  0.12500000  1.0

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