Zr(TiGa2)2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1025304 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Zr(TiGa2)2

MP-ID

mp-1025304

Elements

Sites

Density

6.6779

g/cm³

Volume

115.84

Å³

Cell a

5.3562

Cell b

5.3562

Cell c

5.3562

α Angle

104.96

β Angle

104.96

γ Angle

118.92

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
19.24	4.6132	3.2	(0,0,1)
27.34	3.2620	2.2	(1,-1,1)
32.91	2.7216	43.0	(1,1,-1)
34.89	2.5715	99.1	(1,0,1)
38.40	2.3440	64.0	(1,1,0)
39.05	2.3066	82.6	(0,0,2)
43.30	2.0898	48.3	(2,0,0)
43.88	2.0631	6.5	(1,-1,2)
44.88	2.0195	100.0	(2,-1,1)
51.97	1.7596	17.0	(1,1,1)
53.36	1.7171	10.4	(1,0,2)
55.93	1.6441	8.3	(2,0,1)
56.41	1.6310	12.0	(2,-2,2)
60.05	1.5408	19.7	(2,1,0)
60.18	1.5377	8.2	(0,0,3)
60.98	1.5194	3.5	(2,-1,2)
63.80	1.4588	5.4	(1,-1,3)
67.20	1.3932	28.7	(3,0,0)
69.02	1.3608	12.6	(2,2,-2)
70.31	1.3388	33.2	(1,1,2)
73.99	1.2812	3.8	(2,1,1)
74.10	1.2795	1.9	(2,-2,3)
74.83	1.2689	13.9	(1,0,3)
80.55	1.1925	1.6	(3,0,1)

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Energy Properties

Formation Energy/atom

-0.51984

eV/atom

Energy/atom

-5.72714

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.0678

eV/atom

Volume/atom

16.55

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

112.537

GPa

G_VRH

70.165

GPa

Young's Modulus E

174.276

GPa

Poisson Ratio ν

0.242

Pugh Ratio K/G

1.604

Vickers Hardness Est.

10.834

GPa

Ductility

Ductile

Anisotropy

0.424

Lame λ

65.760

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

0.6326

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.355%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1803

smaller = more stable mixing

VEC

3.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.959

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

0.4240

Homogeneous Poisson ν

0.2420

Debye Temperature

419.9

Sound Velocity

3,595.2

m/s

Homogeneity

0.2420

Related Tasks

Related computation task IDs (5)

aaadmjtb aaadsuju aaaemufz aaaeqvtu aaafdgrw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025304

Reference Citation

The crystal structure and related material properties of Zr(TiGa2)2 were obtained from the Materials Project database (MP-ID: mp-1025304, 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(TiGa2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35617071
_cell_length_b   5.35617071
_cell_length_c   5.35617071
_cell_angle_alpha   104.96219468
_cell_angle_beta   104.96219468
_cell_angle_gamma   118.92319196
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr(TiGa2)2
_chemical_formula_sum   'Zr1 Ti2 Ga4'
_cell_volume   115.83864861
_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
  Ti  Ti1  1  0.75000000  0.25000000  0.50000000  1.0
  Ti  Ti2  1  0.25000000  0.75000000  0.50000000  1.0
  Ga  Ga3  1  0.69530392  0.69530392  0.39060783  1.0
  Ga  Ga4  1  0.30469608  0.30469608  0.60939217  1.0
  Ga  Ga5  1  0.30469608  0.69530392  -0.00000000  1.0
  Ga  Ga6  1  0.69530392  0.30469608  0.00000000  1.0

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