Zr(VGa2)2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1025165 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Zr(VGa2)2

MP-ID

mp-1025165

Elements

Sites

Density

7.3332

g/cm³

Volume

106.88

Å³

Cell a

5.1627

Cell b

5.2312

Cell c

5.2312

α Angle

75.91

β Angle

60.43

γ Angle

60.43

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
19.51	4.5500	1.9	(0,1,0)
27.73	3.2173	2.1	(0,1,1)
34.75	2.5814	38.9	(2,1,1)
35.72	2.5136	100.0	(1,0,-1)
39.62	2.2750	91.9	(0,2,0)
40.16	2.2452	63.2	(2,1,0)
44.53	2.0348	7.0	(0,2,1)
45.03	2.0134	12.7	(2,0,0)
45.03	2.0134	38.0	(2,2,0)
45.81	1.9808	99.7	(1,-1,-1)
53.70	1.7068	8.4	(2,1,-1)
53.70	1.7068	8.4	(2,3,1)
54.39	1.6867	7.9	(1,0,-2)
54.39	1.6867	2.6	(1,3,1)
57.27	1.6087	14.4	(0,2,2)
57.69	1.5980	4.9	(2,0,-1)
57.69	1.5980	4.9	(2,3,0)
61.10	1.5167	7.5	(0,3,0)
62.14	1.4939	3.3	(1,-1,-2)
62.93	1.4770	9.2	(3,1,0)
62.93	1.4770	9.2	(3,3,1)
64.80	1.4388	5.2	(0,3,1)
70.11	1.3423	6.7	(3,0,0)
70.11	1.3423	13.4	(3,3,0)

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Energy Properties

Formation Energy/atom

-0.46878

eV/atom

Energy/atom

-14.28307

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.2831

eV/atom

Volume/atom

15.27

Å³

c/a Ratio

1.0133

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

131.585

GPa

G_VRH

88.202

GPa

Young's Modulus E

216.281

GPa

Poisson Ratio ν

0.226

Pugh Ratio K/G

1.492

Vickers Hardness Est.

14.214

GPa

Ductility

Ductile

Anisotropy

0.323

Lame λ

72.784

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

1.8097

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.418%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1666

smaller = more stable mixing

VEC

3.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.833

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

0.3230

Homogeneous Poisson ν

0.2260

Debye Temperature

460.7

Sound Velocity

3,839.7

m/s

Homogeneity

0.2260

Related Tasks

Related computation task IDs (5)

aaadmkcg aaadssql aaaekvrx aaaeupze aaafwyjv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025165

Reference Citation

The crystal structure and related material properties of Zr(VGa2)2 were obtained from the Materials Project database (MP-ID: mp-1025165, 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_Zr(VGa2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16269906
_cell_length_b   5.23123927
_cell_length_c   5.23123927
_cell_angle_alpha   75.90728038
_cell_angle_beta   60.43248207
_cell_angle_gamma   60.43248207
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr(VGa2)2
_chemical_formula_sum   'Zr1 V2 Ga4'
_cell_volume   106.88078497
_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
  Zr  Zr0  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  0.30305839  -0.00000000  0.39388321  1.0
  Ga  Ga4  1  0.69694161  0.00000000  0.60611679  1.0
  Ga  Ga5  1  0.69694161  0.60611679  0.00000000  1.0
  Ga  Ga6  1  0.30305839  0.39388321  -0.00000000  1.0

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