Basic Information
Formula
PrPdPb
MP-ID
mp-1095120
Elements
3
Sites
9
Density
10.2821
g/cm³
Volume
220.22
ų
Cell a
7.8336
Å
Cell b
7.8336
Å
Cell c
4.1438
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 |
|---|---|---|---|
| 13.05 | 6.7841 | 6.0 | (1,0,-1,0) |
| 21.44 | 4.1438 | 7.1 | (0,0,0,1) |
| 22.70 | 3.9168 | 5.2 | (2,-1,-1,0) |
| 25.18 | 3.5363 | 1.5 | (1,0,-1,1) |
| 31.43 | 2.8465 | 100.0 | (2,-1,-1,1) |
| 34.16 | 2.6248 | 73.8 | (2,0,-2,1) |
| 34.99 | 2.5642 | 19.7 | (3,-2,-1,0) |
| 34.99 | 2.5642 | 39.4 | (3,-1,-2,0) |
| 39.86 | 2.2614 | 30.0 | (3,0,-3,0) |
| 41.41 | 2.1805 | 32.7 | (3,-1,-2,1) |
| 43.69 | 2.0719 | 25.1 | (0,0,0,2) |
| 45.71 | 1.9850 | 1.5 | (3,0,-3,1) |
| 48.37 | 1.8816 | 2.5 | (4,-3,-1,0) |
| 48.37 | 1.8816 | 5.1 | (4,-1,-3,0) |
| 49.79 | 1.8314 | 1.6 | (2,-1,-1,2) |
| 51.62 | 1.7706 | 2.0 | (4,-2,-2,1) |
| 51.62 | 1.7706 | 1.0 | (2,2,-4,1) |
| 53.49 | 1.7132 | 11.2 | (4,-1,-3,1) |
| 54.07 | 1.6960 | 2.4 | (4,-4,0,0) |
| 54.07 | 1.6960 | 4.8 | (4,0,-4,0) |
| 57.16 | 1.6116 | 29.4 | (3,-1,-2,2) |
| 58.83 | 1.5696 | 2.3 | (4,-4,0,1) |
| 58.83 | 1.5696 | 4.5 | (4,0,-4,1) |
| 59.38 | 1.5564 | 3.4 | (5,-2,-3,0) |
Energy Properties
Formation Energy/atom
-0.71576
eV/atom
Energy/atom
-5.27843
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-37.0225
eV/atom
Volume/atom
24.47
ų
c/a Ratio
0.5290
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
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pr · 0.333
Element Family
Lanthanide
Solute Fraction
0.667
Interstitial Fraction
0.000
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
5.7918
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.481%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5377
smaller = more stable mixing
VEC
5.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.912
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1095120
Reference Citation
The crystal structure and related material properties of PrPdPb were obtained from the Materials Project database (MP-ID: mp-1095120, 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_PrPdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.83359898
_cell_length_b 7.83359898
_cell_length_c 4.14377484
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000537
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrPdPb
_chemical_formula_sum 'Pr3 Pd3 Pb3'
_cell_volume 220.21628271
_cell_formula_units_Z 3
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
Pr Pr0 1 0.40923720 0.40923720 0.50000000 1.0
Pr Pr1 1 0.59076280 1.00000000 0.50000000 1.0
Pr Pr2 1 1.00000000 0.59076280 0.50000000 1.0
Pd Pd3 1 0.66666700 0.33333300 0.00000000 1.0
Pd Pd4 1 0.33333300 0.66666700 -0.00000000 1.0
Pd Pd5 1 -0.00000000 0.00000000 0.50000000 1.0
Pb Pb6 1 0.74389627 0.74389627 -0.00000000 1.0
Pb Pb7 1 0.25610373 1.00000000 -0.00000000 1.0
Pb Pb8 1 1.00000000 0.25610373 0.00000000 1.0
