TiGaNi

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-30656 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

TiGaNi

MP-ID

mp-30656

Elements

Sites

Density

7.1663

g/cm³

Volume

122.54

Å³

Cell a

6.7612

Cell b

6.7612

Cell c

3.0954

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

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
15.13	5.8553	4.1	(1,0,-1,0)
26.36	3.3806	6.6	(2,-1,-1,0)
26.36	3.3806	3.3	(1,-2,1,0)
28.84	3.0954	10.4	(0,0,0,1)
32.73	2.7365	6.2	(1,0,-1,1)
39.47	2.2830	100.0	(2,-1,-1,1)
40.77	2.2131	6.8	(3,-1,-2,0)
40.77	2.2131	20.5	(3,-2,-1,0)
40.77	2.2131	13.7	(2,-3,1,0)
42.50	2.1270	24.8	(2,0,-2,1)
42.50	2.1270	49.7	(2,-2,0,1)
46.53	1.9518	24.0	(3,0,-3,0)
46.53	1.9518	24.0	(3,-3,0,0)
46.53	1.9518	24.0	(0,3,-3,0)
50.71	1.8003	14.2	(3,-1,-2,1)
50.71	1.8003	28.3	(2,1,-3,1)
55.67	1.6510	2.1	(3,0,-3,1)
55.67	1.6510	2.1	(3,-3,0,1)
55.67	1.6510	2.1	(0,3,-3,1)
56.68	1.6240	1.2	(4,-1,-3,0)
56.68	1.6240	2.3	(4,-3,-1,0)
56.68	1.6240	3.5	(3,-4,1,0)
59.75	1.5477	18.9	(0,0,0,2)
62.62	1.4835	2.6	(4,-2,-2,1)

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Energy Properties

Formation Energy/atom

-0.54928

eV/atom

Energy/atom

-6.11719

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.6990

eV/atom

Volume/atom

13.62

Å³

c/a Ratio

0.4578

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.4039

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.003300

μB/Å³

Elastic Properties

K_VRH

127.561

GPa

G_VRH

65.377

GPa

Young's Modulus E

167.513

GPa

Poisson Ratio ν

0.281

Pugh Ratio K/G

1.951

Vickers Hardness Est.

7.554

GPa

Ductility

Brittle

Anisotropy

2.093

Lame λ

83.976

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ti · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.4163

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.940%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1563

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.052

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.595

Family

Ti-rich Multi-Component

Matrix Element

Ti · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

2.0930

Homogeneous Poisson ν

0.2810

Debye Temperature

419.5

Sound Velocity

3,365.8

m/s

Homogeneity

0.2810

Related Tasks

Related computation task IDs (5)

aaadmwbe aaadsynw aaaembja aaaeuomf aaafixoi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30656

Reference Citation

The crystal structure and related material properties of TiGaNi were obtained from the Materials Project database (MP-ID: mp-30656, 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_TiGaNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.76116704
_cell_length_b   6.76116512
_cell_length_c   3.09538607
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999943
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGaNi
_chemical_formula_sum   'Ti3 Ga3 Ni3'
_cell_volume   122.54304450
_cell_formula_units_Z   3
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
  Ti  Ti0  1  -0.00000000  0.60794838  0.50000000  1.0
  Ti  Ti1  1  0.39205162  0.39205162  0.50000000  1.0
  Ti  Ti2  1  0.60794838  0.00000000  0.50000000  1.0
  Ga  Ga3  1  0.00000000  0.27373862  0.00000000  1.0
  Ga  Ga4  1  0.72626138  0.72626138  -0.00000000  1.0
  Ga  Ga5  1  0.27373862  -0.00000000  0.00000000  1.0
  Ni  Ni6  1  -0.00000000  0.00000000  0.50000000  1.0
  Ni  Ni7  1  0.33333300  0.66666700  -0.00000000  1.0
  Ni  Ni8  1  0.66666700  0.33333300  -0.00000000  1.0

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