Hf2Al3V

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3200801 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Hf2Al3V

MP-ID

mp-3200801

Elements

Sites

Density

7.9326

g/cm³

Volume

102.33

Å³

Cell a

5.2583

Cell b

5.2583

Cell c

5.2583

α Angle

59.80

β Angle

59.80

γ Angle

59.80

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
20.66	4.3000	58.7	(1,1,1)
20.74	4.2824	56.4	(1,0,0)
20.74	4.2824	28.2	(0,0,1)
34.10	2.6291	100.0	(2,1,1)
34.21	2.6211	43.5	(1,-1,0)
34.21	2.6211	87.0	(1,0,-1)
40.20	2.2431	52.0	(2,2,1)
40.30	2.2381	69.4	(2,0,1)
40.30	2.2381	69.4	(2,1,0)
40.34	2.2356	29.6	(1,-1,1)
40.34	2.2356	14.8	(1,1,-1)
42.02	2.1500	5.6	(2,2,2)
42.21	2.1412	2.2	(2,0,0)
42.21	2.1412	4.4	(0,2,0)
49.08	1.8562	5.6	(2,0,2)
49.08	1.8562	11.3	(2,2,0)
53.68	1.7075	11.7	(3,2,2)
53.79	1.7042	6.0	(3,1,1)
53.79	1.7042	3.0	(1,3,1)
53.90	1.7009	4.9	(2,-1,0)
53.90	1.7009	9.9	(2,0,-1)
55.26	1.6623	1.5	(3,1,2)
60.98	1.5195	7.9	(3,2,3)
60.98	1.5195	15.9	(3,3,2)

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Energy Properties

Formation Energy/atom

-0.43956

eV/atom

Energy/atom

-21.20434

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.2043

eV/atom

Volume/atom

17.06

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.1975

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001930

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.500

Element Family

PostTransition-Noble

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

0.4318

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.247%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1487

smaller = more stable mixing

VEC

3.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.444

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

Al-based Alloy

Matrix Element

Al · 0.500

Related Tasks

Related computation task IDs (1)

aaahacxt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3200801

Reference Citation

The crystal structure and related material properties of Hf2Al3V were obtained from the Materials Project database (MP-ID: mp-3200801, 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_Hf2Al3V
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25833452
_cell_length_b   5.25833420
_cell_length_c   5.25833446
_cell_angle_alpha   59.79693635
_cell_angle_beta   59.79693547
_cell_angle_gamma   59.79694554
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2Al3V
_chemical_formula_sum   'Hf2 Al3 V1'
_cell_volume   102.33471614
_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  0.62867872  0.62867872  0.62867872  1.0
  Hf  Hf1  1  0.37132128  0.37132128  0.37132128  1.0
  Al  Al2  1  0.00000000  0.50000000  0.00000000  1.0
  Al  Al3  1  0.50000000  0.00000000  0.00000000  1.0
  Al  Al4  1  0.00000000  0.00000000  0.50000000  1.0
  V  V5  1  0.00000000  0.00000000  0.00000000  1.0

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