Basic Information
Formula
PrSbPd
MP-ID
mp-1024964
Elements
3
Sites
6
Density
8.2758
g/cm³
Volume
148.11
ų
Cell a
4.6022
Å
Cell b
4.6022
Å
Cell c
8.0751
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3mc
Point Group
6mm
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 |
|---|---|---|---|
| 22.02 | 4.0375 | 4.4 | (0,0,0,2) |
| 22.31 | 3.9856 | 1.3 | (1,0,-1,0) |
| 24.91 | 3.5740 | 2.9 | (1,0,-1,1) |
| 31.54 | 2.8364 | 100.0 | (1,0,-1,2) |
| 39.15 | 2.3011 | 20.2 | (1,1,-2,0) |
| 39.15 | 2.3011 | 40.5 | (2,-1,-1,0) |
| 40.44 | 2.2306 | 6.1 | (1,0,-1,3) |
| 44.90 | 2.0188 | 10.7 | (0,0,0,4) |
| 45.36 | 1.9992 | 1.2 | (1,1,-2,2) |
| 45.36 | 1.9992 | 2.5 | (2,-1,-1,2) |
| 51.11 | 1.7870 | 17.0 | (2,0,-2,2) |
| 51.11 | 1.7870 | 8.5 | (2,-2,0,2) |
| 57.55 | 1.6016 | 1.4 | (2,0,-2,3) |
| 61.06 | 1.5175 | 8.4 | (1,1,-2,4) |
| 61.06 | 1.5175 | 16.9 | (2,-1,-1,4) |
| 62.00 | 1.4968 | 4.1 | (1,0,-1,5) |
| 66.22 | 1.4114 | 7.7 | (2,1,-3,2) |
| 66.22 | 1.4114 | 7.7 | (3,-1,-2,2) |
| 66.22 | 1.4114 | 7.7 | (3,-2,-1,2) |
| 70.94 | 1.3285 | 6.9 | (3,0,-3,0) |
| 70.94 | 1.3285 | 3.4 | (3,-3,0,0) |
| 74.40 | 1.2751 | 3.8 | (1,0,-1,6) |
| 74.40 | 1.2751 | 1.9 | (1,-1,0,6) |
| 75.82 | 1.2547 | 1.5 | (2,0,-2,5) |
Energy Properties
Formation Energy/atom
-1.07163
eV/atom
Energy/atom
-5.77309
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-27.2152
eV/atom
Volume/atom
24.69
ų
c/a Ratio
1.7546
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
3.9086
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.489%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4730
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.069
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-1024964
Reference Citation
The crystal structure and related material properties of PrSbPd were obtained from the Materials Project database (MP-ID: mp-1024964, 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_PrSbPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60215760
_cell_length_b 4.60215760
_cell_length_c 8.07505004
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99997552
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrSbPd
_chemical_formula_sum 'Pr2 Sb2 Pd2'
_cell_volume 148.11496300
_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
Pr Pr0 1 0.00000000 -0.00000000 0.99484376 1.0
Pr Pr1 1 0.00000000 -0.00000000 0.49484376 1.0
Sb Sb2 1 0.66666700 0.33333300 0.73307438 1.0
Sb Sb3 1 0.33333300 0.66666700 0.23307438 1.0
Pd Pd4 1 0.66666700 0.33333300 0.28108185 1.0
Pd Pd5 1 0.33333300 0.66666700 0.78108185 1.0
