Pr12Ir3PtCl12

High-Entropy Materials HEA

MP-ID: mp-3294876 · Space group: R32 (#155)

Materials Project API

Basic Information

Formula

Pr12Ir3PtCl12

MP-ID

mp-3294876

Elements

Sites

Density

5.7369

g/cm³

Volume

835.95

Å³

Cell a

10.2897

Cell b

10.2897

Cell c

10.2897

α Angle

109.56

β Angle

109.56

γ Angle

109.56

Space Group

R32

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
10.52	8.4061	90.3	(1,0,-1)
10.56	8.3788	86.1	(1,0,0)
18.30	4.8480	1.3	(2,0,-1)
23.68	3.7569	6.1	(2,1,-2)
23.68	3.7569	12.2	(2,-1,-2)
23.73	3.7496	8.7	(2,1,-1)
23.73	3.7496	8.7	(2,-1,1)
25.98	3.4299	5.9	(3,-1,-1)
26.09	3.4151	2.0	(1,1,1)
30.12	2.9672	100.0	(2,2,-2)
30.12	2.9672	50.0	(2,-2,2)
31.94	2.8020	1.9	(3,0,-3)
31.95	2.8010	5.9	(3,-2,-2)
31.99	2.7980	12.9	(3,1,-2)
32.05	2.7930	3.8	(2,2,-1)
32.05	2.7930	5.3	(2,-1,2)
35.43	2.5338	1.1	(4,-1,-2)
38.62	2.3314	4.6	(4,-1,-3)
38.63	2.3308	4.6	(4,0,-3)
38.66	2.3291	4.3	(3,2,-3)
38.66	2.3291	8.6	(3,-2,-3)
38.71	2.3262	3.8	(3,2,-2)
38.71	2.3262	12.1	(4,0,-1)
38.78	2.3221	3.0	(3,1,0)

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Energy Properties

Formation Energy/atom

-1.83095

eV/atom

Energy/atom

-24.51818

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.5182

eV/atom

Volume/atom

29.86

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0115

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

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

1.0846

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0172

J/mol·K

Ω Parameter

22.5660

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.811%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9402

smaller = more stable mixing

VEC

4.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.383

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7824

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmca

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294876

Reference Citation

The crystal structure and related material properties of Pr12Ir3PtCl12 were obtained from the Materials Project database (MP-ID: mp-3294876, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Pr12Ir3PtCl12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.28973566
_cell_length_b   10.28973560
_cell_length_c   10.28973464
_cell_angle_alpha   109.55835044
_cell_angle_beta   109.55835196
_cell_angle_gamma   109.55834478
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr12Ir3PtCl12
_chemical_formula_sum   'Pr12 Ir3 Pt1 Cl12'
_cell_volume   835.95288598
_cell_formula_units_Z   1
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  0.47911266  0.49272035  0.23704362  1.0
  Pr  Pr1  1  0.75000000  0.23877288  0.26122712  1.0
  Pr  Pr2  1  0.75000000  0.01015324  0.48984676  1.0
  Pr  Pr3  1  0.23704362  0.47911266  0.49272035  1.0
  Pr  Pr4  1  0.26122712  0.75000000  0.23877288  1.0
  Pr  Pr5  1  0.02088734  0.26295638  0.00727965  1.0
  Pr  Pr6  1  0.00727965  0.02088734  0.26295638  1.0
  Pr  Pr7  1  0.48984676  0.75000000  0.01015324  1.0
  Pr  Pr8  1  0.49272035  0.23704362  0.47911266  1.0
  Pr  Pr9  1  0.01015324  0.48984676  0.75000000  1.0
  Pr  Pr10  1  0.26295638  0.00727965  0.02088734  1.0
  Pr  Pr11  1  0.23877288  0.26122712  0.75000000  1.0
  Ir  Ir12  1  0.50057640  0.99942360  0.25000000  1.0
  Ir  Ir13  1  0.99942360  0.25000000  0.50057640  1.0
  Ir  Ir14  1  0.25000000  0.50057640  0.99942360  1.0
  Pt  Pt15  1  0.25000000  0.25000000  0.25000000  1.0
  Cl  Cl16  1  0.25000000  0.75219167  0.74780833  1.0
  Cl  Cl17  1  0.50195918  0.50012841  0.74994161  1.0
  Cl  Cl18  1  0.99804082  0.75005839  0.99987159  1.0
  Cl  Cl19  1  0.74780833  0.25000000  0.75219167  1.0
  Cl  Cl20  1  0.99987159  0.99804082  0.75005839  1.0
  Cl  Cl21  1  0.25000000  0.99955917  0.50044083  1.0
  Cl  Cl22  1  0.74994161  0.50195918  0.50012841  1.0
  Cl  Cl23  1  0.50044083  0.25000000  0.99955917  1.0
  Cl  Cl24  1  0.75219167  0.74780833  0.25000000  1.0
  Cl  Cl25  1  0.75005839  0.99987159  0.99804082  1.0
  Cl  Cl26  1  0.99955917  0.50044083  0.25000000  1.0
  Cl  Cl27  1  0.50012841  0.74994161  0.50195918  1.0

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