Ti3Ga3Ir2Pd
High-Entropy Materials HEAMP-ID: mp-3294660 · Space group: P-62m (#189)
Basic Information
Formula
Ti3Ga3Ir2Pd
MP-ID
mp-3294660
Elements
4
Sites
18
Density
10.2838
g/cm³
Volume
272.44
ų
Cell a
7.2303
Å
Cell b
7.2303
Å
Cell c
6.0178
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-62m
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 14.14 | 6.2616 | 12.7 | (1,0,-1,0) |
| 24.63 | 3.6151 | 100.0 | (2,-1,-1,0) |
| 28.51 | 3.1308 | 1.2 | (2,0,-2,0) |
| 28.51 | 3.1308 | 2.4 | (2,-2,0,0) |
| 29.69 | 3.0089 | 23.2 | (0,0,0,2) |
| 33.03 | 2.7120 | 47.1 | (1,0,-1,2) |
| 38.02 | 2.3667 | 7.9 | (3,-1,-2,0) |
| 38.02 | 2.3667 | 7.9 | (3,-2,-1,0) |
| 38.02 | 2.3667 | 7.9 | (2,-3,1,0) |
| 38.94 | 2.3127 | 50.9 | (2,-1,-1,2) |
| 38.94 | 2.3127 | 25.5 | (1,-2,1,2) |
| 41.63 | 2.1694 | 82.7 | (2,0,-2,2) |
| 43.35 | 2.0872 | 38.6 | (3,0,-3,0) |
| 43.35 | 2.0872 | 77.1 | (3,-3,0,0) |
| 48.97 | 1.8602 | 43.7 | (3,-1,-2,2) |
| 48.97 | 1.8602 | 21.9 | (2,-3,1,2) |
| 50.49 | 1.8076 | 12.8 | (4,-2,-2,0) |
| 50.49 | 1.8076 | 6.4 | (2,-4,2,0) |
| 52.71 | 1.7367 | 1.5 | (4,-1,-3,0) |
| 52.71 | 1.7367 | 3.1 | (4,-3,-1,0) |
| 53.43 | 1.7150 | 9.0 | (3,0,-3,2) |
| 53.43 | 1.7150 | 18.0 | (3,-3,0,2) |
| 59.67 | 1.5495 | 9.0 | (4,-2,-2,2) |
| 59.67 | 1.5495 | 4.5 | (2,-4,2,2) |
Energy Properties
Formation Energy/atom
-0.83434
eV/atom
Energy/atom
-23.14776
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-23.1478
eV/atom
Volume/atom
15.14
ų
c/a Ratio
0.8323
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0003
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
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
1.3108
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.8979
J/mol·K
Ω Parameter
0.5007
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
3.856%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2709
smaller = more stable mixing
VEC
5.444
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-33.948
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9455
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294660
Reference Citation
The crystal structure and related material properties of Ti3Ga3Ir2Pd were obtained from the Materials Project database (MP-ID: mp-3294660, 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_Ti3Ga3Ir2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23025768
_cell_length_b 7.23025574
_cell_length_c 6.01776464
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999105
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3Ga3Ir2Pd
_chemical_formula_sum 'Ti6 Ga6 Ir4 Pd2'
_cell_volume 272.44152578
_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 0.61151964 0.61142588 0.25000000 1.0
Ti Ti1 1 0.00009476 0.38857412 0.75000000 1.0
Ti Ti2 1 0.38857412 0.00009476 0.25000000 1.0
Ti Ti3 1 0.99990524 0.38848036 0.25000000 1.0
Ti Ti4 1 0.38848036 0.99990524 0.75000000 1.0
Ti Ti5 1 0.61142588 0.61151964 0.75000000 1.0
Ga Ga6 1 0.28481133 0.28481133 0.50000000 1.0
Ga Ga7 1 0.71518867 1.00000000 0.50000000 1.0
Ga Ga8 1 0.00000000 0.71518867 0.50000000 1.0
Ga Ga9 1 0.71518867 1.00000000 0.00000000 1.0
Ga Ga10 1 0.28481133 0.28481133 0.00000000 1.0
Ga Ga11 1 0.00000000 0.71518867 0.00000000 1.0
Ir Ir12 1 0.33333300 0.66666700 0.49995660 1.0
Ir Ir13 1 0.33333300 0.66666700 0.00004340 1.0
Ir Ir14 1 0.66666700 0.33333300 0.50004340 1.0
Ir Ir15 1 0.66666700 0.33333300 0.99995660 1.0
Pd Pd16 1 0.00000000 0.00000000 0.75000000 1.0
Pd Pd17 1 0.00000000 0.00000000 0.25000000 1.0
