Pr12InPt7
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-31108 · Space group: I4/mcm (#140)
Basic Information
Formula
Pr12InPt7
MP-ID
mp-31108
Elements
3
Sites
40
Density
9.6971
g/cm³
Volume
1,086.11
ų
Cell a
11.2983
Å
Cell b
11.2983
Å
Cell c
11.2984
Å
α Angle
114.63
°
β Angle
114.63
°
γ Angle
99.59
°
Space Group
I4/mcm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
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 |
|---|---|---|---|
| 10.25 | 8.6289 | 6.4 | (0,0,1) |
| 10.25 | 8.6288 | 6.4 | (1,-1,0) |
| 12.13 | 7.2935 | 28.6 | (1,1,-1) |
| 14.52 | 6.1015 | 14.0 | (1,-1,1) |
| 15.91 | 5.5703 | 9.1 | (1,1,-2) |
| 15.91 | 5.5703 | 9.1 | (1,1,0) |
| 15.91 | 5.5703 | 9.1 | (0,2,-1) |
| 15.91 | 5.5703 | 9.1 | (2,0,-1) |
| 17.35 | 5.1114 | 1.7 | (1,0,1) |
| 17.35 | 5.1114 | 1.7 | (1,-2,1) |
| 17.35 | 5.1114 | 1.7 | (2,-1,-1) |
| 18.96 | 4.6799 | 1.1 | (0,2,-2) |
| 18.96 | 4.6799 | 1.1 | (2,0,-2) |
| 18.96 | 4.6799 | 1.1 | (0,2,0) |
| 18.96 | 4.6799 | 1.1 | (2,0,0) |
| 20.59 | 4.3144 | 13.6 | (0,0,2) |
| 20.59 | 4.3144 | 13.6 | (2,-2,0) |
| 23.05 | 3.8590 | 10.0 | (1,-1,2) |
| 23.05 | 3.8590 | 10.0 | (1,-1,-2) |
| 23.05 | 3.8589 | 19.9 | (2,-2,1) |
| 24.41 | 3.6468 | 2.3 | (2,2,-2) |
| 24.52 | 3.6304 | 4.7 | (1,2,-3) |
| 24.52 | 3.6304 | 4.7 | (2,1,-3) |
| 24.52 | 3.6304 | 4.7 | (1,2,0) |
Energy Properties
Formation Energy/atom
-0.85409
eV/atom
Energy/atom
-5.99423
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-37.7540
eV/atom
Volume/atom
27.15
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
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
Pr · 0.600
Element Family
Lanthanide
Solute Fraction
0.400
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8237
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.8484
J/mol·K
Ω Parameter
27.1359
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.874%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5429
smaller = more stable mixing
VEC
5.450
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.369
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7498
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.616
Family
Pr-rich Multi-Component
Matrix Element
Pr · 0.600
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31108
Reference Citation
The crystal structure and related material properties of Pr12InPt7 were obtained from the Materials Project database (MP-ID: mp-31108, 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_Pr12InPt7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.29831320
_cell_length_b 11.29832171
_cell_length_c 11.29836821
_cell_angle_alpha 114.62770905
_cell_angle_beta 114.62767516
_cell_angle_gamma 99.58770040
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr12InPt7
_chemical_formula_sum 'Pr24 In2 Pt14'
_cell_volume 1086.10831794
_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 0.85100477 0.56986661 0.13496492 1.0
Pr Pr1 1 0.56509684 0.28396158 0.13496694 1.0
Pr Pr2 1 0.14899563 0.43012976 0.86503627 1.0
Pr Pr3 1 0.93490411 0.06987127 0.71886511 1.0
Pr Pr4 1 0.28396168 0.14899315 0.71886456 1.0
Pr Pr5 1 0.43013081 0.56509696 0.28113552 1.0
Pr Pr6 1 0.64899511 0.78396158 0.71886376 1.0
Pr Pr7 1 0.78395962 0.06509836 0.13496595 1.0
Pr Pr8 1 0.93013353 0.64899664 0.86503609 1.0
Pr Pr9 1 0.43490335 0.71603975 0.86503522 1.0
Pr Pr10 1 0.67547568 0.17547461 0.85095063 1.0
Pr Pr11 1 0.06509995 0.93013216 0.28113808 1.0
Pr Pr12 1 0.71603874 0.85100542 0.28113802 1.0
Pr Pr13 1 0.56986986 0.43490148 0.71886170 1.0
Pr Pr14 1 0.63600542 0.13600635 0.50000028 1.0
Pr Pr15 1 0.13600609 0.63600637 0.49999869 1.0
Pr Pr16 1 0.86399100 0.36399234 0.49999948 1.0
Pr Pr17 1 0.36399561 0.86399613 0.50000042 1.0
Pr Pr18 1 0.17547668 0.32452604 0.50000091 1.0
Pr Pr19 1 0.21603980 0.93490490 0.86503745 1.0
Pr Pr20 1 0.82452444 0.67547659 0.50000243 1.0
Pr Pr21 1 0.32452576 0.82452465 0.14904994 1.0
Pr Pr22 1 0.35100669 0.21603879 0.28113726 1.0
Pr Pr23 1 0.06987055 0.35100577 0.13496573 1.0
In In24 1 0.49999561 0.49999721 -0.00000049 1.0
In In25 1 0.00000367 0.00000397 0.00000003 1.0
Pt Pt26 1 0.02010288 0.86998135 0.49999989 1.0
Pt Pt27 1 0.97989798 0.13001784 0.50000196 1.0
Pt Pt28 1 0.63000885 0.47989627 0.49999689 1.0
Pt Pt29 1 0.52010384 0.02010819 0.15012234 1.0
Pt Pt30 1 0.13002012 0.63001595 0.15012399 1.0
Pt Pt31 1 0.47989166 0.97989438 0.84987669 1.0
Pt Pt32 1 0.12583799 0.62583793 0.75167756 1.0
Pt Pt33 1 0.62584003 0.87415923 0.50000074 1.0
Pt Pt34 1 0.37416244 0.12584299 0.50000056 1.0
Pt Pt35 1 0.87415240 0.37415281 0.24830616 1.0
Pt Pt36 1 0.25000134 0.25000179 0.00000322 1.0
Pt Pt37 1 0.74999824 0.74999858 -0.00000305 1.0
Pt Pt38 1 0.36998774 0.52010151 0.49999922 1.0
Pt Pt39 1 0.86998447 0.36998473 0.84987793 1.0
