Ti2GaN

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1025550 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Ti2GaN

MP-ID

mp-1025550

Elements

Sites

Density

5.7592

g/cm³

Volume

103.49

Å³

Cell a

3.0009

Cell b

3.0009

Cell c

13.2695

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

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 21)

2θ	d (Å)	I	hkl
13.35	6.6348	1.5	(0,0,0,2)
26.88	3.3174	2.4	(0,0,0,4)
34.51	2.5989	18.3	(1,0,-1,0)
35.19	2.5504	1.0	(1,-1,0,1)
35.19	2.5504	2.0	(1,0,-1,1)
37.15	2.4199	1.6	(1,-1,0,2)
37.15	2.4199	3.3	(1,0,-1,2)
40.25	2.2407	100.0	(1,0,-1,3)
40.80	2.2116	18.0	(0,0,0,6)
49.06	1.8568	2.8	(1,0,-1,5)
54.48	1.6843	16.6	(1,0,-1,6)
61.83	1.5005	13.0	(2,-1,-1,0)
61.83	1.5005	6.5	(1,1,-2,0)
72.78	1.2994	1.3	(2,0,-2,0)
73.91	1.2824	14.3	(1,0,-1,9)
76.39	1.2468	4.4	(2,-2,0,3)
76.39	1.2468	8.8	(2,0,-2,3)
76.76	1.2417	15.3	(2,-1,-1,6)
86.96	1.1204	1.3	(2,-2,0,6)
86.96	1.1204	2.6	(2,0,-2,6)
88.40	1.1058	2.2	(0,0,0,12)

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Energy Properties

Formation Energy/atom

-1.29901

eV/atom

Energy/atom

-8.08835

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.9335

eV/atom

Volume/atom

12.94

Å³

c/a Ratio

4.4218

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

157.125

GPa

G_VRH

111.361

GPa

Young's Modulus E

270.240

GPa

Poisson Ratio ν

0.213

Pugh Ratio K/G

1.411

Vickers Hardness Est.

18.059

GPa

Ductility

Ductile

Anisotropy

0.053

Lame λ

82.884

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ti · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.250

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

0.0983

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.690%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6204

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-93.355

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

Ti-based Alloy

Matrix Element

Ti · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0530

Homogeneous Poisson ν

0.2130

Debye Temperature

616.4

Sound Velocity

4,861.6

m/s

Homogeneity

0.2130

Related Tasks

Related computation task IDs (5)

aaadmosg aaadsxib aaaemsrt aaaeuupp aaafscmk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025550

Reference Citation

The crystal structure and related material properties of Ti2GaN were obtained from the Materials Project database (MP-ID: mp-1025550, 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_Ti2GaN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.00091950
_cell_length_b   3.00091950
_cell_length_c   13.26951916
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000579
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2GaN
_chemical_formula_sum   'Ti4 Ga2 N2'
_cell_volume   103.48907000
_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
  Ti  Ti0  1  0.66666700  0.33333300  0.41279550  1.0
  Ti  Ti1  1  0.33333300  0.66666700  0.58720450  1.0
  Ti  Ti2  1  0.33333300  0.66666700  0.91279550  1.0
  Ti  Ti3  1  0.66666700  0.33333300  0.08720450  1.0
  Ga  Ga4  1  0.66666700  0.33333300  0.75000000  1.0
  Ga  Ga5  1  0.33333300  0.66666700  0.25000000  1.0
  N  N6  1  -0.00000000  0.00000000  0.00000000  1.0
  N  N7  1  -0.00000000  -0.00000000  0.50000000  1.0

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