Pr3Ti(P3Pd4)2
High-Entropy Materials HEAMP-ID: mp-3294364 · Space group: Pmmn (#59)
Basic Information
Formula
Pr3Ti(P3Pd4)2
MP-ID
mp-3294364
Elements
4
Sites
36
Density
8.1490
g/cm³
Volume
614.50
ų
Cell a
4.0601
Å
Cell b
11.3816
Å
Cell c
13.2978
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmmn
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 13.32 | 6.6489 | 1.1 | (0,0,2) |
| 15.43 | 5.7411 | 3.0 | (0,1,2) |
| 20.03 | 4.4326 | 1.3 | (0,0,3) |
| 23.26 | 3.8241 | 2.6 | (1,1,0) |
| 26.82 | 3.3245 | 8.3 | (0,0,4) |
| 27.06 | 3.2952 | 11.6 | (0,3,2) |
| 27.81 | 3.2076 | 11.1 | (1,2,1) |
| 30.20 | 2.9596 | 1.1 | (1,2,2) |
| 30.88 | 2.8955 | 4.1 | (1,1,3) |
| 31.03 | 2.8823 | 1.7 | (0,3,3) |
| 32.17 | 2.7824 | 2.1 | (0,4,1) |
| 33.01 | 2.7137 | 1.0 | (1,3,1) |
| 33.70 | 2.6596 | 1.3 | (0,0,5) |
| 33.83 | 2.6496 | 3.3 | (1,2,3) |
| 34.28 | 2.6159 | 4.0 | (0,4,2) |
| 34.64 | 2.5898 | 1.0 | (0,1,5) |
| 34.88 | 2.5722 | 39.2 | (1,0,4) |
| 35.07 | 2.5586 | 100.0 | (1,3,2) |
| 35.79 | 2.5089 | 10.2 | (1,1,4) |
| 35.92 | 2.5003 | 2.0 | (0,3,4) |
| 37.32 | 2.4094 | 13.5 | (0,2,5) |
| 37.56 | 2.3945 | 1.5 | (0,4,3) |
| 38.30 | 2.3503 | 4.3 | (1,3,3) |
| 38.40 | 2.3439 | 5.3 | (1,2,4) |
Energy Properties
Formation Energy/atom
-1.04615
eV/atom
Energy/atom
-19.87092
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.8709
eV/atom
Volume/atom
17.07
ų
c/a Ratio
3.2752
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0005
μB
Mag. Ordering
NM
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 · 0.444
Element Family
4d-TM
Solute Fraction
0.556
Interstitial Fraction
0.333
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1858
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.8589
J/mol·K
Ω Parameter
1.7566
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
18.415%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4091
smaller = more stable mixing
VEC
6.833
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.889
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8554
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294364
Reference Citation
The crystal structure and related material properties of Pr3Ti(P3Pd4)2 were obtained from the Materials Project database (MP-ID: mp-3294364, 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_Pr3Ti(P3Pd4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06009802
_cell_length_b 11.38159982
_cell_length_c 13.29778940
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3Ti(P3Pd4)2
_chemical_formula_sum 'Pr6 Ti2 P12 Pd16'
_cell_volume 614.49631236
_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 0.50000000 0.51575974 1.0
Pr Pr1 1 0.50000000 0.00000000 0.48424026 1.0
Pr Pr2 1 0.50000000 0.81507422 0.20434748 1.0
Pr Pr3 1 0.50000000 0.18492578 0.20434748 1.0
Pr Pr4 1 0.00000000 0.68492578 0.79565252 1.0
Pr Pr5 1 0.00000000 0.31507422 0.79565252 1.0
Ti Ti6 1 0.50000000 0.50000000 0.15244831 1.0
Ti Ti7 1 0.00000000 0.00000000 0.84755169 1.0
P P8 1 0.50000000 0.50000000 0.87364992 1.0
P P9 1 0.00000000 0.00000000 0.12635008 1.0
P P10 1 0.50000000 0.50000000 0.34094329 1.0
P P11 1 0.00000000 0.00000000 0.65905671 1.0
P P12 1 0.50000000 0.31624691 0.61395804 1.0
P P13 1 0.50000000 0.68375309 0.61395804 1.0
P P14 1 0.00000000 0.18375309 0.38604196 1.0
P P15 1 0.00000000 0.81624691 0.38604196 1.0
P P16 1 0.50000000 0.85087466 0.88774296 1.0
P P17 1 0.50000000 0.14912534 0.88774296 1.0
P P18 1 0.00000000 0.64912534 0.11225704 1.0
P P19 1 0.00000000 0.35087466 0.11225704 1.0
Pd Pd20 1 0.50000000 0.50000000 0.69764499 1.0
Pd Pd21 1 0.00000000 0.00000000 0.30235501 1.0
Pd Pd22 1 0.00000000 0.50000000 0.98726500 1.0
Pd Pd23 1 0.50000000 0.00000000 0.01273500 1.0
Pd Pd24 1 0.50000000 0.33069605 0.97816309 1.0
Pd Pd25 1 0.50000000 0.66930395 0.97816309 1.0
Pd Pd26 1 0.00000000 0.16930395 0.02183691 1.0
Pd Pd27 1 0.00000000 0.83069605 0.02183691 1.0
Pd Pd28 1 0.50000000 0.29787383 0.42821299 1.0
Pd Pd29 1 0.50000000 0.70212617 0.42821299 1.0
Pd Pd30 1 0.00000000 0.20212617 0.57178701 1.0
Pd Pd31 1 0.00000000 0.79787383 0.57178701 1.0
Pd Pd32 1 0.50000000 0.87772763 0.70955872 1.0
Pd Pd33 1 0.50000000 0.12227237 0.70955872 1.0
Pd Pd34 1 0.00000000 0.62227237 0.29044128 1.0
Pd Pd35 1 0.00000000 0.37772763 0.29044128 1.0
