GaPd3
Traditional Materials TRAMP-ID: mp-1184278 · Space group: P6_3/mmc (#194)
Basic Information
Formula
GaPd3
MP-ID
mp-1184278
Elements
2
Sites
8
Density
10.9483
g/cm³
Volume
118.00
ų
Cell a
5.5613
Å
Cell b
5.5613
Å
Cell c
4.4054
Å
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
hP
Stability
No
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 14)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 27.44 | 3.2506 | 3.1 | (1,0,-1,1) |
| 37.34 | 2.4081 | 24.6 | (2,0,-2,0) |
| 40.97 | 2.2027 | 25.2 | (0,0,0,2) |
| 42.80 | 2.1130 | 100.0 | (2,0,-2,1) |
| 56.63 | 1.6253 | 14.3 | (2,0,-2,2) |
| 67.35 | 1.3903 | 5.6 | (2,2,-4,0) |
| 67.35 | 1.3903 | 11.2 | (4,-2,-2,0) |
| 75.89 | 1.2538 | 17.7 | (2,0,-2,3) |
| 79.62 | 1.2041 | 1.7 | (4,0,-4,0) |
| 81.95 | 1.1757 | 6.4 | (2,2,-4,2) |
| 81.95 | 1.1757 | 12.8 | (4,-2,-2,2) |
| 83.17 | 1.1615 | 9.3 | (4,0,-4,1) |
| 83.17 | 1.1615 | 4.6 | (4,-4,0,1) |
| 88.85 | 1.1014 | 2.7 | (0,0,0,4) |
Energy Properties
Formation Energy/atom
-0.44303
eV/atom
Energy/atom
-20.52407
eV/atom
Energy above Hull
0.0561
eV/atom
Uncorrected Energy
-20.5241
eV/atom
Volume/atom
14.75
ų
c/a Ratio
0.7922
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
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
Pd · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.684
Family
Binary Alloy
Matrix Element
Pd · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1184278
Reference Citation
The crystal structure and related material properties of GaPd3 were obtained from the Materials Project database (MP-ID: mp-1184278, 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_GaPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56125630
_cell_length_b 5.56125630
_cell_length_c 4.40541860
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999121
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaPd3
_chemical_formula_sum 'Ga2 Pd6'
_cell_volume 117.99501855
_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 0.33333300 0.66666700 0.75000000 1.0
Ga Ga1 1 0.66666700 0.33333300 0.25000000 1.0
Pd Pd2 1 0.16863787 0.33727574 0.25000000 1.0
Pd Pd3 1 0.66272426 0.83136213 0.25000000 1.0
Pd Pd4 1 0.16863787 0.83136213 0.25000000 1.0
Pd Pd5 1 0.83136213 0.66272426 0.75000000 1.0
Pd Pd6 1 0.33727574 0.16863787 0.75000000 1.0
Pd Pd7 1 0.83136213 0.16863787 0.75000000 1.0
