Pr12Hg(IrI4)3

High-Entropy Materials HEA

MP-ID: mp-3294871 · Space group: R32 (#155)

Materials Project API

Basic Information

Formula

Pr12Hg(IrI4)3

MP-ID

mp-3294871

Elements

Sites

Density

6.5363

g/cm³

Volume

1,013.91

Å³

Cell a

11.0307

Cell b

11.0307

Cell c

11.0307

α Angle

109.96

β Angle

109.96

γ Angle

109.96

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
9.79	9.0338	20.7	(1,0,-1)
9.98	8.8657	16.5	(1,0,0)
22.09	4.0247	3.1	(2,1,-2)
22.34	3.9795	2.6	(2,1,-1)
24.21	3.6763	4.7	(3,-1,-1)
24.83	3.5865	1.4	(1,1,1)
26.10	3.4145	1.3	(3,-1,-2)
26.17	3.4052	2.3	(3,0,-2)
26.39	3.3777	1.7	(3,0,-1)
26.74	3.3334	2.3	(2,1,0)
28.21	3.1638	100.0	(2,2,-2)
29.92	2.9860	2.1	(3,1,-2)
30.24	2.9552	1.8	(3,0,0)
32.94	2.7191	5.4	(4,-1,-2)
33.81	2.6510	1.4	(2,1,1)
35.89	2.5019	1.3	(4,0,-3)
36.06	2.4909	4.0	(3,2,-3)
36.33	2.4730	2.6	(4,0,-1)
38.65	2.3296	1.4	(4,-2,-3)
39.92	2.2585	35.0	(4,0,-4)
40.71	2.2164	23.1	(4,0,0)
40.71	2.2164	11.6	(0,0,4)
41.25	2.1886	1.3	(5,-2,-2)
41.97	2.1526	1.1	(4,1,-1)

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Energy Properties

Formation Energy/atom

-1.32941

eV/atom

Energy/atom

-31.82932

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.8293

eV/atom

Volume/atom

36.21

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0048

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

99.7582

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.088%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7146

smaller = more stable mixing

VEC

4.821

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.089

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7824

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmbv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294871

Reference Citation

The crystal structure and related material properties of Pr12Hg(IrI4)3 were obtained from the Materials Project database (MP-ID: mp-3294871, 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_Pr12Hg(IrI4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.03068588
_cell_length_b   11.03068658
_cell_length_c   11.03068560
_cell_angle_alpha   109.96406594
_cell_angle_beta   109.96406748
_cell_angle_gamma   109.96406746
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr12Hg(IrI4)3
_chemical_formula_sum   'Pr12 Hg1 Ir3 I12'
_cell_volume   1013.91211471
_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  0.46155054  0.49188638  0.22153319  1.0
  Pr  Pr1  1  0.75000000  0.22804018  0.27195982  1.0
  Pr  Pr2  1  0.75000000  0.01943392  0.48056608  1.0
  Pr  Pr3  1  0.22153319  0.46155054  0.49188638  1.0
  Pr  Pr4  1  0.27195982  0.75000000  0.22804018  1.0
  Pr  Pr5  1  0.03844946  0.27846681  0.00811362  1.0
  Pr  Pr6  1  0.00811362  0.03844946  0.27846681  1.0
  Pr  Pr7  1  0.48056608  0.75000000  0.01943392  1.0
  Pr  Pr8  1  0.49188638  0.22153319  0.46155054  1.0
  Pr  Pr9  1  0.01943392  0.48056608  0.75000000  1.0
  Pr  Pr10  1  0.27846681  0.00811362  0.03844946  1.0
  Pr  Pr11  1  0.22804018  0.27195982  0.75000000  1.0
  Hg  Hg12  1  0.25000000  0.25000000  0.25000000  1.0
  Ir  Ir13  1  0.50276980  0.99723020  0.25000000  1.0
  Ir  Ir14  1  0.99723020  0.25000000  0.50276980  1.0
  Ir  Ir15  1  0.25000000  0.50276980  0.99723020  1.0
  I  I16  1  0.25000000  0.76090932  0.73909068  1.0
  I  I17  1  0.51593905  0.50550548  0.75528105  1.0
  I  I18  1  0.98406095  0.74471895  0.99449452  1.0
  I  I19  1  0.73909068  0.25000000  0.76090932  1.0
  I  I20  1  0.99449452  0.98406095  0.74471895  1.0
  I  I21  1  0.25000000  0.99386006  0.50613994  1.0
  I  I22  1  0.75528105  0.51593905  0.50550548  1.0
  I  I23  1  0.50613994  0.25000000  0.99386006  1.0
  I  I24  1  0.76090932  0.73909068  0.25000000  1.0
  I  I25  1  0.74471895  0.99449452  0.98406095  1.0
  I  I26  1  0.99386006  0.50613994  0.25000000  1.0
  I  I27  1  0.50550548  0.75528105  0.51593905  1.0

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