Hf2V3Fe

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202531 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Hf2V3Fe

MP-ID

mp-3202531

Elements

Sites

Density

10.1768

g/cm³

Volume

92.30

Å³

Cell a

4.9959

Cell b

5.1529

Cell c

4.9959

α Angle

121.08

β Angle

117.86

γ Angle

90.02

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
21.22	4.1862	47.7	(0,1,-1)
21.24	4.1828	23.9	(0,1,0)
22.16	4.0119	29.3	(1,0,-1)
34.80	2.5783	50.1	(1,-1,1)
34.82	2.5764	100.0	(0,2,-1)
35.99	2.4954	41.3	(1,1,-2)
35.99	2.4954	41.3	(2,0,-1)
36.01	2.4942	41.2	(1,-1,-1)
41.13	2.1949	55.5	(1,-2,1)
41.15	2.1935	27.6	(1,2,-1)
41.64	2.1690	61.1	(2,-1,0)
41.66	2.1682	61.0	(1,2,-2)
41.67	2.1676	60.9	(1,-2,0)
42.67	2.1187	26.9	(2,1,-2)
42.68	2.1186	53.9	(1,0,-2)
43.22	2.0931	17.2	(0,2,-2)
43.26	2.0914	8.6	(0,2,0)
45.20	2.0059	8.5	(2,0,-2)
50.94	1.7927	6.1	(2,-2,0)
50.95	1.7923	3.1	(2,2,-2)
54.93	1.6715	4.4	(1,-2,2)
54.96	1.6707	2.2	(0,3,-2)
54.96	1.6707	2.2	(2,1,0)
54.98	1.6700	4.4	(0,3,-1)

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Energy Properties

Formation Energy/atom

-0.09358

eV/atom

Energy/atom

-24.59107

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.5911

eV/atom

Volume/atom

15.38

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0080

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000090

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

1.9759

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.247%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1926

smaller = more stable mixing

VEC

5.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.485

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.656

Family

V-rich Multi-Component

Matrix Element

V · 0.500

Related Tasks

Related computation task IDs (1)

aaahafmh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202531

Reference Citation

The crystal structure and related material properties of Hf2V3Fe were obtained from the Materials Project database (MP-ID: mp-3202531, 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_Hf2V3Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99584854
_cell_length_b   5.15285181
_cell_length_c   4.99584891
_cell_angle_alpha   121.07826825
_cell_angle_beta   117.85855902
_cell_angle_gamma   90.01546115
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2V3Fe
_chemical_formula_sum   'Hf2 V3 Fe1'
_cell_volume   92.29664127
_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  0.87420407  0.62570526  0.25150119  1.0
  Hf  Hf1  1  0.12579593  0.37429474  0.74849881  1.0
  V  V2  1  0.00000000  0.00000000  0.00000000  1.0
  V  V3  1  0.50000000  0.00000000  0.50000000  1.0
  V  V4  1  0.50000000  0.50000000  0.50000000  1.0
  Fe  Fe5  1  0.50000000  0.00000000  0.00000000  1.0

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