Basic Information
Formula
AlPdO3
MP-ID
mp-1178574
Elements
3
Sites
10
Density
5.6553
g/cm³
Volume
106.53
ų
Cell a
3.2200
Å
Cell b
3.2200
Å
Cell c
11.8640
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 14.93 | 5.9320 | 92.1 | (0,0,0,2) |
| 30.13 | 2.9660 | 48.8 | (0,0,0,4) |
| 32.10 | 2.7886 | 62.5 | (1,0,-1,0) |
| 33.00 | 2.7146 | 19.4 | (1,0,-1,1) |
| 35.57 | 2.5236 | 100.0 | (1,0,-1,2) |
| 44.60 | 2.0316 | 78.3 | (1,0,-1,4) |
| 45.89 | 1.9773 | 1.1 | (0,0,0,6) |
| 50.50 | 1.8071 | 4.3 | (1,0,-1,5) |
| 57.10 | 1.6130 | 38.7 | (1,0,-1,6) |
| 57.22 | 1.6100 | 40.4 | (2,-1,-1,0) |
| 59.49 | 1.5538 | 14.9 | (2,-1,-1,2) |
| 62.64 | 1.4830 | 6.4 | (0,0,0,8) |
| 64.32 | 1.4483 | 2.5 | (1,0,-1,7) |
| 66.03 | 1.4150 | 29.8 | (2,-1,-1,4) |
| 67.13 | 1.3943 | 7.1 | (2,0,-2,0) |
| 67.66 | 1.3848 | 1.9 | (2,0,-2,1) |
| 69.22 | 1.3573 | 15.5 | (2,0,-2,2) |
| 72.14 | 1.3094 | 15.8 | (1,0,-1,8) |
| 75.32 | 1.2618 | 14.6 | (2,0,-2,4) |
| 76.27 | 1.2485 | 2.3 | (2,-1,-1,6) |
| 81.05 | 1.1864 | 1.1 | (0,0,0,10) |
| 85.15 | 1.1395 | 12.3 | (2,0,-2,6) |
| 89.85 | 1.0917 | 7.9 | (1,0,-1,10) |
| 89.94 | 1.0908 | 14.2 | (2,-1,-1,8) |
Energy Properties
Formation Energy/atom
-1.97292
eV/atom
Energy/atom
-6.72679
eV/atom
Energy above Hull
0.1166
eV/atom
Uncorrected Energy
-6.3146
eV/atom
Volume/atom
10.65
ų
c/a Ratio
3.6845
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.9999
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.018770
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9503
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9005
J/mol·K
Ω Parameter
0.6421
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
42.650%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7748
smaller = more stable mixing
VEC
5.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-7.200
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1178574
Reference Citation
The crystal structure and related material properties of AlPdO3 were obtained from the Materials Project database (MP-ID: mp-1178574, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_AlPdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.21994597
_cell_length_b 3.21994597
_cell_length_c 11.86400600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999938
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlPdO3
_chemical_formula_sum 'Al2 Pd2 O6'
_cell_volume 106.52686856
_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
Al Al0 1 0.33333300 0.66666700 0.25000000 1.0
Al Al1 1 0.66666700 0.33333300 0.75000000 1.0
Pd Pd2 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd3 1 0.00000000 0.00000000 0.50000000 1.0
O O4 1 0.33333300 0.66666700 0.08667700 1.0
O O5 1 0.33333300 0.66666700 0.41332300 1.0
O O6 1 0.00000000 0.00000000 0.25000000 1.0
O O7 1 0.00000000 0.00000000 0.75000000 1.0
O O8 1 0.66666700 0.33333300 0.58667700 1.0
O O9 1 0.66666700 0.33333300 0.91332300 1.0
