TiGaPd

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1025045 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

TiGaPd

MP-ID

mp-1025045

Elements

Sites

Density

8.2044

g/cm³

Volume

90.68

Å³

Cell a

4.4103

Cell b

4.4103

Cell c

5.3832

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 23)

2θ	d (Å)	I	hkl
23.29	3.8194	15.3	(1,0,-1,0)
28.66	3.1150	9.3	(1,0,-1,1)
33.29	2.6916	20.5	(0,0,0,2)
40.93	2.2051	100.0	(2,-1,-1,0)
41.02	2.2002	24.0	(1,-1,0,2)
41.02	2.2002	48.0	(1,0,-1,2)
47.62	1.9097	2.5	(2,0,-2,0)
50.72	1.7998	1.2	(2,0,-2,1)
53.74	1.7058	21.1	(2,-1,-1,2)
53.74	1.7058	10.6	(1,1,-2,2)
56.68	1.6241	1.3	(1,0,-1,3)
59.34	1.5575	23.0	(2,0,-2,2)
64.56	1.4436	1.4	(3,-1,-2,0)
67.13	1.3943	1.6	(3,-1,-2,1)
69.90	1.3458	6.4	(0,0,0,4)
74.53	1.2731	15.8	(3,0,-3,0)
74.60	1.2722	15.0	(3,-1,-2,2)
74.60	1.2722	7.5	(2,1,-3,2)
74.80	1.2693	1.4	(1,0,-1,4)
84.11	1.1509	8.7	(3,0,-3,2)
84.30	1.1488	22.8	(2,-1,-1,4)
88.73	1.1026	6.8	(4,-2,-2,0)
88.73	1.1026	3.4	(2,2,-4,0)

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Energy Properties

Formation Energy/atom

-0.64772

eV/atom

Energy/atom

-6.01555

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.4466

eV/atom

Volume/atom

15.11

Å³

c/a Ratio

1.2206

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

140.178

GPa

G_VRH

44.998

GPa

Young's Modulus E

121.946

GPa

Poisson Ratio ν

0.355

Pugh Ratio K/G

3.115

Vickers Hardness Est.

1.906

GPa

Ductility

Brittle

Anisotropy

1.634

Lame λ

110.179

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

0.3469

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.758%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2709

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-35.739

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

1.6340

Homogeneous Poisson ν

0.3550

Debye Temperature

317.2

Sound Velocity

2,634.8

m/s

Homogeneity

0.3550

Related Tasks

Related computation task IDs (5)

aaadoqbs aaadwehp aaaemujc aaaeprfa aaafbmmz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025045

Reference Citation

The crystal structure and related material properties of TiGaPd were obtained from the Materials Project database (MP-ID: mp-1025045, 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_TiGaPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41026937
_cell_length_b   4.41026937
_cell_length_c   5.38318439
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000441
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGaPd
_chemical_formula_sum   'Ti2 Ga2 Pd2'
_cell_volume   90.67761760
_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  0.00000000  0.00000000  0.00000000  1.0
  Ti  Ti1  1  0.00000000  0.00000000  0.50000000  1.0
  Ga  Ga2  1  0.66666700  0.33333300  0.25003806  1.0
  Ga  Ga3  1  0.33333300  0.66666700  0.74996194  1.0
  Pd  Pd4  1  0.66666700  0.33333300  0.75003652  1.0
  Pd  Pd5  1  0.33333300  0.66666700  0.24996348  1.0

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