Zr3Ti2Ga3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-30676 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Zr3Ti2Ga3

MP-ID

mp-30676

Elements

Sites

Density

6.4276

g/cm³

Volume

298.94

Å³

Cell a

7.9287

Cell b

7.9287

Cell c

5.4910

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
22.43	3.9644	10.7	(1,1,-2,0)
22.43	3.9644	21.5	(2,-1,-1,0)
27.76	3.2142	1.0	(1,1,-2,1)
27.76	3.2142	1.6	(2,-1,-1,1)
32.62	2.7455	95.0	(0,0,0,2)
34.56	2.5953	26.0	(2,1,-3,0)
34.56	2.5953	13.0	(1,-3,2,0)
34.56	2.5953	13.0	(3,-1,-2,0)
34.56	2.5953	13.0	(2,-3,1,0)
34.56	2.5953	13.0	(3,-2,-1,0)
35.20	2.5493	19.6	(1,0,-1,2)
35.20	2.5493	9.8	(1,-1,0,2)
38.36	2.3464	93.2	(2,1,-3,1)
38.36	2.3464	31.1	(2,1,-3,-1)
38.36	2.3464	62.1	(1,-3,2,1)
38.36	2.3464	62.1	(3,-1,-2,1)
38.36	2.3464	31.1	(2,-3,1,-1)
38.36	2.3464	93.2	(3,-2,-1,1)
39.37	2.2888	54.8	(3,0,-3,0)
39.37	2.2888	27.4	(3,-3,0,0)
39.94	2.2571	50.0	(1,1,-2,2)
39.94	2.2571	100.0	(2,-1,-1,2)
42.14	2.1442	1.6	(0,2,-2,2)
42.14	2.1442	4.7	(2,0,-2,2)

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Energy Properties

Formation Energy/atom

-0.51244

eV/atom

Energy/atom

-6.82724

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.6513

eV/atom

Volume/atom

18.68

Å³

c/a Ratio

0.6925

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.8480

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.012870

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.375

Element Family

4d-TM

Solute Fraction

0.625

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0822

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9974

J/mol·K

Ω Parameter

0.8639

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.347%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2083

smaller = more stable mixing

VEC

3.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.549

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9851

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.615

Family

Zr-rich Multi-Component

Matrix Element

Zr · 0.375

Related Tasks

Related computation task IDs (5)

aaadnhyg aaadtgpp aaaelptu aaaerwcd aaafcfyu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30676

Reference Citation

The crystal structure and related material properties of Zr3Ti2Ga3 were obtained from the Materials Project database (MP-ID: mp-30676, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Zr3Ti2Ga3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.92873652
_cell_length_b   7.92873804
_cell_length_c   5.49098139
_cell_angle_alpha   89.99999292
_cell_angle_beta   90.00000111
_cell_angle_gamma   119.99974811
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Ti2Ga3
_chemical_formula_sum   'Zr6 Ti4 Ga6'
_cell_volume   298.94394481
_cell_formula_units_Z   2
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  0.24370972  0.99997883  0.25000002  1.0
  Zr  Zr1  1  0.24370998  0.24372591  0.74999978  1.0
  Zr  Zr2  1  0.00002217  0.75629028  0.74999998  1.0
  Zr  Zr3  1  0.00002238  0.24373093  0.25000078  1.0
  Zr  Zr4  1  0.75627309  0.75629002  0.25000022  1.0
  Zr  Zr5  1  0.75626807  0.99997762  0.74999922  1.0
  Ti  Ti6  1  0.66666333  0.33333567  0.00000000  1.0
  Ti  Ti7  1  0.33333003  0.66666797  0.50000000  1.0
  Ti  Ti8  1  0.66666361  0.33333539  0.50000000  1.0
  Ti  Ti9  1  0.33333038  0.66666862  0.00000000  1.0
  Ga  Ga10  1  0.59935751  0.99999522  0.24999806  1.0
  Ga  Ga11  1  0.40064037  0.99999389  0.75000100  1.0
  Ga  Ga12  1  0.00000611  0.59936063  0.25000000  1.0
  Ga  Ga13  1  0.00000578  0.40064349  0.75000194  1.0
  Ga  Ga14  1  0.59935626  0.59936079  0.75000086  1.0
  Ga  Ga15  1  0.40063921  0.40064374  0.24999914  1.0

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