Ti4Ga3Ni2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-30705 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Ti4Ga3Ni2

MP-ID

mp-30705

Elements

Sites

Density

6.5621

g/cm³

Volume

131.09

Å³

Cell a

7.3253

Cell b

7.3253

Cell c

2.8209

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

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
13.96	6.3439	1.2	(1,0,-1,0)
24.30	3.6626	8.0	(2,-1,-1,0)
31.72	2.8209	7.6	(0,0,0,1)
34.81	2.5775	9.0	(1,0,-1,1)
37.51	2.3978	8.3	(3,-1,-2,0)
40.36	2.2349	86.3	(2,-1,-1,1)
42.76	2.1146	100.0	(3,0,-3,0)
42.91	2.1079	24.1	(2,0,-2,1)
49.79	1.8313	1.1	(4,-2,-2,0)
49.92	1.8269	9.8	(3,-1,-2,1)
49.92	1.8269	4.9	(3,-2,-1,1)
51.97	1.7595	2.1	(4,-1,-3,0)
51.97	1.7595	1.1	(4,-3,-1,0)
54.21	1.6920	11.6	(3,0,-3,1)
60.25	1.5360	21.1	(4,-2,-2,1)
63.97	1.4554	1.1	(5,-2,-3,0)
66.27	1.4104	9.2	(0,0,0,2)
67.68	1.3844	1.1	(5,-1,-4,0)
73.17	1.2934	4.4	(3,2,-5,1)
73.17	1.2934	8.9	(5,-2,-3,1)
76.68	1.2428	11.1	(5,-1,-4,1)
76.68	1.2428	5.6	(5,-4,-1,1)
78.31	1.2209	12.1	(6,-3,-3,0)
78.71	1.2157	1.7	(3,-1,-2,2)

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Energy Properties

Formation Energy/atom

-0.44828

eV/atom

Energy/atom

-6.25122

eV/atom

Energy above Hull

0.0522

eV/atom

Uncorrected Energy

-6.2512

eV/atom

Volume/atom

14.57

Å³

c/a Ratio

0.3851

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.6367

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004860

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ti · 0.444

Element Family

3d-TM

Solute Fraction

0.556

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0609

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8200

J/mol·K

Ω Parameter

0.4590

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.589%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1583

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-25.896

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9656

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.612

Family

Ti-rich Multi-Component

Matrix Element

Ti · 0.444

Related Tasks

Related computation task IDs (5)

aaadndau aaadsown aaaefybj aaaeucer aaafwznq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30705

Reference Citation

The crystal structure and related material properties of Ti4Ga3Ni2 were obtained from the Materials Project database (MP-ID: mp-30705, 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_Ti4Ga3Ni2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.32527951
_cell_length_b   7.32527951
_cell_length_c   2.82085100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999554
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti4Ga3Ni2
_chemical_formula_sum   'Ti4 Ga3 Ni2'
_cell_volume   131.08687158
_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  0.36687800  0.00000000  0.00000000  1.0
  Ti  Ti1  1  0.00000000  0.36687800  0.00000000  1.0
  Ti  Ti2  1  0.63312200  0.63312200  0.00000000  1.0
  Ti  Ti3  1  0.00000000  0.00000000  0.00000000  1.0
  Ga  Ga4  1  0.31368500  0.31368500  0.50000000  1.0
  Ga  Ga5  1  0.00000000  0.68631500  0.50000000  1.0
  Ga  Ga6  1  0.68631500  0.00000000  0.50000000  1.0
  Ni  Ni7  1  0.33333300  0.66666700  0.50000000  1.0
  Ni  Ni8  1  0.66666700  0.33333300  0.50000000  1.0

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