Pr3PtI3
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-653855 · Space group: I4_132 (#214)
Basic Information
Formula
Pr3PtI3
MP-ID
mp-653855
Elements
3
Sites
28
Density
6.5797
g/cm³
Volume
1,007.99
ų
Cell a
10.9403
Å
Cell b
10.9397
Å
Cell c
10.9404
Å
α Angle
109.28
°
β Angle
109.86
°
γ Angle
109.28
°
Space Group
I4_132
Point Group
432
Crystal System
Cubic
Bravais Lattice
cI
Stability
Yes
Packing Fraction
0.6802
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 |
|---|---|---|---|
| 9.88 | 8.9540 | 17.9 | (1,0,-1) |
| 9.88 | 8.9539 | 17.8 | (0,1,0) |
| 9.91 | 8.9224 | 18.0 | (1,0,0) |
| 9.91 | 8.9223 | 17.9 | (0,0,1) |
| 9.91 | 8.9216 | 18.0 | (0,1,-1) |
| 9.91 | 8.9214 | 18.0 | (1,-1,0) |
| 22.20 | 4.0044 | 1.4 | (2,1,-2) |
| 22.20 | 4.0044 | 1.4 | (1,2,-1) |
| 22.20 | 4.0043 | 1.4 | (2,-1,-2) |
| 22.20 | 4.0043 | 1.4 | (1,-2,-1) |
| 22.22 | 4.0016 | 1.5 | (2,1,-1) |
| 22.22 | 4.0015 | 1.5 | (1,-1,-2) |
| 22.22 | 4.0014 | 1.5 | (1,2,-2) |
| 22.22 | 4.0013 | 1.5 | (2,-2,-1) |
| 22.34 | 3.9788 | 1.3 | (1,-1,2) |
| 22.34 | 3.9788 | 1.3 | (2,-1,1) |
| 22.35 | 3.9786 | 1.3 | (1,-2,2) |
| 22.35 | 3.9785 | 1.3 | (2,-2,1) |
| 24.41 | 3.6469 | 4.3 | (1,1,1) |
| 24.41 | 3.6467 | 4.3 | (1,1,-3) |
| 24.41 | 3.6467 | 4.3 | (3,-1,-1) |
| 24.41 | 3.6465 | 4.2 | (1,-3,1) |
| 26.46 | 3.3689 | 1.1 | (2,0,1) |
| 26.46 | 3.3689 | 1.1 | (1,0,2) |
Energy Properties
Formation Energy/atom
-1.40289
eV/atom
Energy/atom
-4.97855
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-31.9303
eV/atom
Volume/atom
36.00
ų
c/a Ratio
1.0000
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
AFM
Mag. Sites
4
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
Pr · 0.429
Element Family
Lanthanide
Solute Fraction
0.571
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0042
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.3493
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.072%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7210
smaller = more stable mixing
VEC
4.857
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9141
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.435
Family
Pr-rich Multi-Component
Matrix Element
Pr · 0.429
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-653855
Reference Citation
The crystal structure and related material properties of Pr3PtI3 were obtained from the Materials Project database (MP-ID: mp-653855, 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_Pr3PtI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.94031136
_cell_length_b 10.93966380
_cell_length_c 10.94040693
_cell_angle_alpha 109.27752457
_cell_angle_beta 109.85643763
_cell_angle_gamma 109.27538121
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3PtI3
_chemical_formula_sum 'Pr12 Pt4 I12'
_cell_volume 1007.99236591
_cell_formula_units_Z 4
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 0.04112724 0.26924668 0.02154988 1.0
Pr Pr1 1 0.74771965 0.01956851 0.47841061 1.0
Pr Pr2 1 0.26921111 0.75002401 0.23073513 1.0
Pr Pr3 1 0.48075004 0.75001413 0.01922151 1.0
Pr Pr4 1 0.75231611 0.23080325 0.27193896 1.0
Pr Pr5 1 0.02158603 0.48043255 0.75236082 1.0
Pr Pr6 1 0.22810577 0.26921035 0.74770987 1.0
Pr Pr7 1 0.47841921 0.23075173 0.45885408 1.0
Pr Pr8 1 0.45889876 0.48042829 0.22809388 1.0
Pr Pr9 1 0.27185464 0.01958114 0.04108376 1.0
Pr Pr10 1 0.01923779 0.03847377 0.26926120 1.0
Pr Pr11 1 0.23079951 0.46155985 0.48080843 1.0
Pt Pt12 1 0.49987477 -0.00023732 0.24985875 1.0
Pt Pt13 1 0.25014131 0.50026608 0.00013322 1.0
Pt Pt14 1 0.24986214 0.25000547 0.25012717 1.0
Pt Pt15 1 0.00014934 0.25002493 0.49990177 1.0
I I16 1 0.75904429 0.74083366 0.25069821 1.0
I I17 1 0.99020423 0.50842647 0.24932984 1.0
I I18 1 0.24915188 0.75909165 0.74089710 1.0
I I19 1 0.75869747 0.51729811 0.50870964 1.0
I I20 1 0.50861111 0.24987483 0.99125871 1.0
I I21 1 0.74095451 0.99171193 0.98184257 1.0
I I22 1 0.99133468 0.98271257 0.74140827 1.0
I I23 1 0.51824616 0.50838922 0.75914936 1.0
I I24 1 0.25072783 0.99154384 0.50984987 1.0
I I25 1 0.74144168 0.24990348 0.75847763 1.0
I I26 1 0.50980805 0.75919463 0.51819305 1.0
I I27 1 0.98172469 0.74086719 0.99013669 1.0
