Pr12Rh3AuBr12

High-Entropy Materials HEA

MP-ID: mp-3294929 · Space group: R32 (#155)

Materials Project API

Basic Information

Formula

Pr12Rh3AuBr12

MP-ID

mp-3294929

Elements

Sites

Density

5.8651

g/cm³

Volume

893.38

Å³

Cell a

10.5575

Cell b

10.5576

Cell c

10.5559

α Angle

109.82

β Angle

109.86

γ Angle

109.82

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
10.24	8.6400	20.8	(1,0,-1)
10.24	8.6387	20.8	(1,-1,0)
10.24	8.6383	20.8	(0,1,-1)
10.38	8.5231	25.2	(0,1,0)
10.38	8.5213	25.2	(1,0,0)
10.38	8.5198	25.2	(0,0,1)
23.08	3.8535	2.5	(2,1,-2)
23.08	3.8533	2.5	(1,2,-2)
23.08	3.8532	2.5	(2,-2,-1)
23.08	3.8531	2.5	(2,-1,-2)
23.09	3.8519	2.5	(2,-2,1)
23.09	3.8517	2.5	(1,-2,2)
23.27	3.8221	1.4	(1,2,-1)
23.27	3.8219	1.4	(2,1,-1)
23.28	3.8217	1.4	(1,-2,-1)
23.28	3.8213	1.4	(1,-1,-2)
23.28	3.8203	1.4	(2,-1,1)
23.29	3.8200	1.4	(1,-1,2)
27.36	3.2592	1.8	(3,0,-2)
27.37	3.2590	1.9	(0,3,-2)
27.37	3.2590	1.9	(2,-3,0)
27.37	3.2588	1.9	(2,0,-3)
27.37	3.2585	1.9	(3,-2,0)
27.37	3.2581	1.9	(0,2,-3)

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Energy Properties

Formation Energy/atom

-1.57689

eV/atom

Energy/atom

-24.25360

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.2536

eV/atom

Volume/atom

31.91

Å³

c/a Ratio

0.9999

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0145

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

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

21.6575

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.143%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8547

smaller = more stable mixing

VEC

4.786

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)

aaahfmeb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294929

Reference Citation

The crystal structure and related material properties of Pr12Rh3AuBr12 were obtained from the Materials Project database (MP-ID: mp-3294929, 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_Pr12Rh3AuBr12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.55752719
_cell_length_b   10.55755008
_cell_length_c   10.55590740
_cell_angle_alpha   109.82384702
_cell_angle_beta   109.85623017
_cell_angle_gamma   109.82032985
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr12Rh3AuBr12
_chemical_formula_sum   'Pr12 Rh3 Au1 Br12'
_cell_volume   893.37657665
_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  0.47275438  0.49325377  0.23179136  1.0
  Pr  Pr1  1  0.75016401  0.23459151  0.26556368  1.0
  Pr  Pr2  1  0.74986668  0.01297845  0.48686822  1.0
  Pr  Pr3  1  0.23199745  0.47324146  0.49339473  1.0
  Pr  Pr4  1  0.26550243  0.74993430  0.23437931  1.0
  Pr  Pr5  1  0.02685886  0.26798902  0.00659370  1.0
  Pr  Pr6  1  0.00666810  0.02689738  0.26818340  1.0
  Pr  Pr7  1  0.48705169  0.75006366  0.01298730  1.0
  Pr  Pr8  1  0.49340357  0.23190137  0.47306293  1.0
  Pr  Pr9  1  0.01321983  0.48693851  0.75005613  1.0
  Pr  Pr10  1  0.26817256  0.00671830  0.02724089  1.0
  Pr  Pr11  1  0.23445929  0.26548286  0.74992849  1.0
  Rh  Rh12  1  0.50242721  0.99774507  0.25003916  1.0
  Rh  Rh13  1  0.99777153  0.25000337  0.50225331  1.0
  Rh  Rh14  1  0.24998264  0.50225831  0.99760405  1.0
  Au  Au15  1  0.24979393  0.25001734  0.25020401  1.0
  Br  Br16  1  0.25000258  0.75835165  0.74189313  1.0
  Br  Br17  1  0.51256687  0.50370783  0.75450499  1.0
  Br  Br18  1  0.98742993  0.74575143  0.99601579  1.0
  Br  Br19  1  0.74180027  0.25001682  0.75826862  1.0
  Br  Br20  1  0.99646998  0.98768554  0.74577482  1.0
  Br  Br21  1  0.25021212  0.99561910  0.50430666  1.0
  Br  Br22  1  0.75409620  0.51222346  0.50347369  1.0
  Br  Br23  1  0.50405966  0.24998476  0.99593480  1.0
  Br  Br24  1  0.75805636  0.74165091  0.24988040  1.0
  Br  Br25  1  0.74553239  0.99630440  0.98744028  1.0
  Br  Br26  1  0.99578000  0.50446717  0.24979693  1.0
  Br  Br27  1  0.50389749  0.75422121  0.51255919  1.0

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