TiGaNi2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-30657 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

TiGaNi2

MP-ID

mp-30657

Elements

Sites

Density

7.8663

g/cm³

Volume

49.60

Å³

Cell a

4.1242

Cell b

4.1242

Cell c

4.1242

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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 10)

2θ	d (Å)	I	hkl
26.47	3.3674	2.4	(1,0,0)
43.91	2.0621	20.0	(1,2,1)
43.91	2.0621	100.0	(2,1,1)
52.00	1.7586	1.2	(2,1,2)
63.84	1.4581	6.1	(2,2,0)
63.84	1.4581	12.1	(2,0,2)
80.71	1.1906	8.9	(3,3,2)
80.71	1.1906	11.9	(3,2,3)
80.71	1.1906	11.9	(1,1,-2)
80.71	1.1906	3.0	(2,-1,-1)

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Energy Properties

Formation Energy/atom

-0.54102

eV/atom

Energy/atom

-6.16199

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.6352

eV/atom

Volume/atom

12.40

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

166.368

GPa

G_VRH

48.916

GPa

Young's Modulus E

133.649

GPa

Poisson Ratio ν

0.366

Pugh Ratio K/G

3.401

Vickers Hardness Est.

1.649

GPa

Ductility

Brittle

Anisotropy

2.675

Lame λ

133.757

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.4093

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.170%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1514

smaller = more stable mixing

VEC

6.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.092

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.674

Family

Ni-based Alloy

Matrix Element

Ni · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

2.6750

Homogeneous Poisson ν

0.3660

Debye Temperature

361.3

Sound Velocity

2,809.8

m/s

Homogeneity

0.3660

Related Tasks

Related computation task IDs (5)

aaadmkcm aaadsvfd aaaehhai aaaeutny aaafbyek

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30657

Reference Citation

The crystal structure and related material properties of TiGaNi2 were obtained from the Materials Project database (MP-ID: mp-30657, 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_TiGaNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.12419681
_cell_length_b   4.12419740
_cell_length_c   4.12419691
_cell_angle_alpha   59.99999586
_cell_angle_beta   59.99999112
_cell_angle_gamma   59.99998942
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGaNi2
_chemical_formula_sum   'Ti1 Ga1 Ni2'
_cell_volume   49.60245182
_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
  Ti  Ti0  1  0.50000000  0.50000000  0.50000000  1.0
  Ga  Ga1  1  -0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni2  1  0.25000000  0.25000000  0.25000000  1.0
  Ni  Ni3  1  0.75000000  0.75000000  0.75000000  1.0

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