Hf(VGa2)2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1025167 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Hf(VGa2)2

MP-ID

mp-1025167

Elements

Sites

Density

8.8010

g/cm³

Volume

105.52

Å³

Cell a

5.1509

Cell b

5.2076

Cell c

5.2076

α Angle

75.84

β Angle

60.36

γ Angle

60.36

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
19.61	4.5261	29.8	(0,1,0)
22.15	4.0129	20.2	(1,0,0)
22.15	4.0129	6.7	(1,1,1)
27.88	3.2005	2.5	(0,1,1)
34.84	2.5754	47.2	(2,1,1)
35.89	2.5021	80.6	(1,0,-1)
35.89	2.5021	80.6	(1,2,0)
39.83	2.2631	100.0	(0,2,0)
40.29	2.2384	86.9	(2,1,0)
45.19	2.0065	11.5	(2,0,0)
45.19	2.0065	3.8	(2,2,2)
46.04	1.9712	28.1	(1,-1,-1)
46.04	1.9712	84.4	(1,2,-1)
53.93	1.7000	13.6	(2,1,-1)
53.93	1.7000	13.6	(2,3,1)
55.40	1.6583	1.9	(3,2,1)
57.60	1.6002	18.8	(0,2,2)
57.95	1.5915	5.9	(2,0,-1)
57.95	1.5915	5.9	(2,2,-1)
57.95	1.5915	11.7	(2,3,0)
61.46	1.5087	11.0	(0,3,0)
62.48	1.4864	6.1	(1,-1,-2)
62.48	1.4864	6.1	(1,3,-1)
63.14	1.4724	15.5	(3,1,0)

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Energy Properties

Formation Energy/atom

-0.34914

eV/atom

Energy/atom

-6.09734

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.4288

eV/atom

Volume/atom

15.07

Å³

c/a Ratio

1.0110

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

133.265

GPa

G_VRH

85.459

GPa

Young's Modulus E

211.226

GPa

Poisson Ratio ν

0.236

Pugh Ratio K/G

1.559

Vickers Hardness Est.

13.045

GPa

Ductility

Ductile

Anisotropy

0.443

Lame λ

76.292

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.571

Element Family

PostTransition-Noble

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

2.9162

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.172%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1760

smaller = more stable mixing

VEC

3.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.146

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.562

Family

Ga-rich Multi-Component

Matrix Element

Ga · 0.571

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.4430

Homogeneous Poisson ν

0.2360

Debye Temperature

416.1

Sound Velocity

3,453.8

m/s

Homogeneity

0.2360

Related Tasks

Related computation task IDs (5)

aaadmufl aaadssbt aaaekumc aaaeuirv aaafilhb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025167

Reference Citation

The crystal structure and related material properties of Hf(VGa2)2 were obtained from the Materials Project database (MP-ID: mp-1025167, 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_Hf(VGa2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15087768
_cell_length_b   5.20757411
_cell_length_c   5.20757411
_cell_angle_alpha   75.84264359
_cell_angle_beta   60.35951314
_cell_angle_gamma   60.35951314
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf(VGa2)2
_chemical_formula_sum   'Hf1 V2 Ga4'
_cell_volume   105.52061321
_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  -0.00000000  -0.00000000  0.00000000  1.0
  V  V1  1  0.25000000  0.50000000  0.50000000  1.0
  V  V2  1  0.75000000  0.50000000  0.50000000  1.0
  Ga  Ga3  1  0.30287797  -0.00000000  0.39424306  1.0
  Ga  Ga4  1  0.69712203  0.00000000  0.60575694  1.0
  Ga  Ga5  1  0.69712203  0.60575694  0.00000000  1.0
  Ga  Ga6  1  0.30287797  0.39424306  -0.00000000  1.0

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