TiGa5Ni

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1025313 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

TiGa5Ni

MP-ID

mp-1025313

Elements

Sites

Density

6.8598

g/cm³

Volume

110.18

Å³

Cell a

4.1410

Cell b

4.1410

Cell c

6.4255

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

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
21.46	4.1410	2.6	(1,0,0)
25.59	3.4808	16.1	(1,0,1)
27.77	3.2128	1.6	(0,0,2)
30.53	2.9281	7.1	(1,1,0)
33.64	2.6645	17.5	(1,1,1)
35.36	2.5384	1.3	(1,0,2)
41.74	2.1641	100.0	(1,1,2)
42.19	2.1418	9.3	(0,0,3)
43.72	2.0705	52.5	(2,0,0)
47.81	1.9024	3.0	(1,0,3)
51.35	1.7795	4.8	(2,1,1)
52.59	1.7404	1.2	(2,0,2)
52.97	1.7287	6.6	(1,1,3)
57.36	1.6064	5.1	(0,0,4)
62.38	1.4887	11.1	(2,0,3)
63.55	1.4641	16.4	(2,2,0)
66.78	1.4009	2.1	(2,1,3)
72.13	1.3095	1.3	(3,1,0)
73.72	1.2851	1.2	(0,0,5)
73.86	1.2831	3.3	(3,1,1)
74.81	1.2692	8.8	(2,0,4)
78.95	1.2126	28.1	(3,1,2)
79.26	1.2087	5.4	(2,2,3)
81.86	1.1768	8.1	(1,1,5)

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Energy Properties

Formation Energy/atom

-0.32045

eV/atom

Energy/atom

-4.43704

eV/atom

Energy above Hull

0.0454

eV/atom

Uncorrected Energy

-4.4370

eV/atom

Volume/atom

15.74

Å³

c/a Ratio

1.5517

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

101.134

GPa

G_VRH

34.363

GPa

Young's Modulus E

92.601

GPa

Poisson Ratio ν

0.347

Pugh Ratio K/G

2.943

Vickers Hardness Est.

1.479

GPa

Ductility

Brittle

Anisotropy

0.251

Lame λ

78.225

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.714

Element Family

PostTransition-Noble

Solute Fraction

0.286

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7963

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6205

J/mol·K

Ω Parameter

0.3214

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.552%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1061

smaller = more stable mixing

VEC

4.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.252

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7248

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.626

Family

Ga-rich Multi-Component

Matrix Element

Ga · 0.714

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2510

Homogeneous Poisson ν

0.3470

Debye Temperature

298.8

Sound Velocity

2,515.5

m/s

Homogeneity

0.3470

Related Tasks

Related computation task IDs (5)

aaadoqao aaadvvse aaadyrqc aaaepsoj aaafblbn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025313

Reference Citation

The crystal structure and related material properties of TiGa5Ni were obtained from the Materials Project database (MP-ID: mp-1025313, 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_TiGa5Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.14101100
_cell_length_b   4.14101100
_cell_length_c   6.42550100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGa5Ni
_chemical_formula_sum   'Ti1 Ga5 Ni1'
_cell_volume   110.18431189
_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  0.00000000  0.00000000  0.00000000  1.0
  Ga  Ga1  1  0.00000000  0.50000000  0.29340400  1.0
  Ga  Ga2  1  0.00000000  0.50000000  0.70659600  1.0
  Ga  Ga3  1  0.50000000  0.00000000  0.29340400  1.0
  Ga  Ga4  1  0.50000000  0.00000000  0.70659600  1.0
  Ga  Ga5  1  0.50000000  0.50000000  0.00000000  1.0
  Ni  Ni6  1  0.00000000  0.00000000  0.50000000  1.0

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