Basic Information
Formula
Ga2PdPt3
MP-ID
mp-3293976
Elements
3
Sites
12
Density
15.4654
g/cm³
Volume
178.48
ų
Cell a
4.0626
Å
Cell b
5.5913
Å
Cell c
7.8579
Å
α Angle
89.11
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
Stability
Yes
Packing Fraction
-
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 |
|---|---|---|---|
| 15.85 | 5.5907 | 5.9 | (0,1,0) |
| 19.34 | 4.5889 | 6.0 | (0,1,1) |
| 19.63 | 4.5222 | 1.6 | (0,1,-1) |
| 24.67 | 3.6088 | 1.1 | (1,0,1) |
| 27.55 | 3.2380 | 14.4 | (0,1,2) |
| 27.96 | 3.1911 | 1.6 | (0,1,-2) |
| 29.36 | 3.0418 | 3.6 | (1,1,1) |
| 29.56 | 3.0222 | 28.5 | (1,1,-1) |
| 35.45 | 2.5321 | 19.2 | (1,1,2) |
| 35.78 | 2.5095 | 24.3 | (1,1,-2) |
| 37.70 | 2.3859 | 9.5 | (0,1,3) |
| 38.17 | 2.3577 | 12.2 | (0,1,-3) |
| 39.12 | 2.3029 | 77.9 | (1,2,0) |
| 39.27 | 2.2945 | 15.8 | (0,2,2) |
| 39.87 | 2.2611 | 12.7 | (0,2,-2) |
| 40.69 | 2.2176 | 35.3 | (1,2,1) |
| 40.98 | 2.2023 | 29.6 | (1,2,-1) |
| 41.00 | 2.2012 | 100.0 | (1,0,3) |
| 44.01 | 2.0574 | 12.9 | (1,1,3) |
| 44.43 | 2.0392 | 3.9 | (1,1,-3) |
| 44.61 | 2.0313 | 55.7 | (2,0,0) |
| 45.40 | 1.9979 | 2.9 | (1,2,2) |
| 45.93 | 1.9757 | 1.1 | (1,2,-2) |
| 47.19 | 1.9262 | 14.3 | (0,2,3) |
Energy Properties
Formation Energy/atom
-0.61925
eV/atom
Energy/atom
-34.00411
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-34.0041
eV/atom
Volume/atom
14.87
ų
c/a Ratio
1.9342
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0007
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pt · 0.500
Element Family
5d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0114
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.4088
J/mol·K
Ω Parameter
0.4498
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
1.307%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2140
smaller = more stable mixing
VEC
7.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-26.658
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9206
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293976
Reference Citation
The crystal structure and related material properties of Ga2PdPt3 were obtained from the Materials Project database (MP-ID: mp-3293976, 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_Ga2PdPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06263327
_cell_length_b 5.59134346
_cell_length_c 7.85792979
_cell_angle_alpha 89.11243714
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga2PdPt3
_chemical_formula_sum 'Ga4 Pd2 Pt6'
_cell_volume 178.47600043
_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
Ga Ga0 1 0.75000000 0.20442007 0.39276963 1.0
Ga Ga1 1 0.25000000 0.79557993 0.60723037 1.0
Ga Ga2 1 0.75000000 0.70672207 0.10907609 1.0
Ga Ga3 1 0.25000000 0.29327793 0.89092391 1.0
Pd Pd4 1 0.75000000 0.54243774 0.79803577 1.0
Pd Pd5 1 0.25000000 0.45756226 0.20196423 1.0
Pt Pt6 1 0.75000000 0.16289999 0.06803173 1.0
Pt Pt7 1 0.25000000 0.83710001 0.93196827 1.0
Pt Pt8 1 0.75000000 0.65937254 0.43185342 1.0
Pt Pt9 1 0.25000000 0.34062746 0.56814658 1.0
Pt Pt10 1 0.75000000 0.04346303 0.70700556 1.0
Pt Pt11 1 0.25000000 0.95653697 0.29299444 1.0
