Pr3Nd5(RhI5)2

High-Entropy Materials HEA

MP-ID: mp-3294757 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Pr3Nd5(RhI5)2

MP-ID

mp-3294757

Elements

Sites

Density

5.7898

g/cm³

Volume

751.08

Å³

Cell a

4.2537

Cell b

9.1788

Cell c

19.2367

α Angle

89.95

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
9.19	9.6183	13.1	(0,0,2)
9.64	9.1788	15.8	(0,1,0)
10.68	8.2869	7.8	(0,1,1)
10.68	8.2812	7.3	(0,1,-1)
16.86	5.2588	1.7	(0,1,3)
16.87	5.2544	1.7	(0,1,-3)
21.39	4.1534	1.9	(1,0,1)
23.04	3.8594	3.1	(1,1,0)
23.83	3.7336	2.3	(0,2,3)
23.85	3.7304	2.3	(0,2,-3)
24.85	3.5823	1.9	(1,1,2)
24.86	3.5814	1.9	(1,1,-2)
25.12	3.5447	3.0	(1,0,3)
26.96	3.3072	5.4	(1,1,3)
26.97	3.3061	5.4	(1,1,-3)
27.83	3.2061	48.9	(0,0,6)
28.61	3.1198	100.0	(1,2,0)
29.67	3.0106	3.3	(1,1,4)
29.69	3.0095	3.4	(1,1,-4)
30.11	2.9681	1.2	(1,2,2)
30.12	2.9670	1.1	(1,2,-2)
30.30	2.9497	3.7	(0,2,5)
30.33	2.9471	3.8	(0,2,-5)
30.66	2.9164	2.1	(0,3,2)

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Energy Properties

Formation Energy/atom

-1.38594

eV/atom

Energy/atom

-27.84400

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.8440

eV/atom

Volume/atom

37.55

Å³

c/a Ratio

4.5223

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.3667

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003150

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

I · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2080

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0431

J/mol·K

Ω Parameter

2.5694

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.359%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7238

smaller = more stable mixing

VEC

4.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.606

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8714

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflxl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294757

Reference Citation

The crystal structure and related material properties of Pr3Nd5(RhI5)2 were obtained from the Materials Project database (MP-ID: mp-3294757, 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_Pr3Nd5(RhI5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.25373095
_cell_length_b   9.17879824
_cell_length_c   19.23668406
_cell_angle_alpha   89.94930683
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr3Nd5(RhI5)2
_chemical_formula_sum   'Pr3 Nd5 Rh2 I10'
_cell_volume   751.07945589
_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  0.00000000  0.36926627  0.14462983  1.0
  Pr  Pr1  1  0.50000000  0.63029915  0.35547799  1.0
  Pr  Pr2  1  0.50000000  0.63018664  0.64444706  1.0
  Nd  Nd3  1  0.00000000  0.36999282  0.85611321  1.0
  Nd  Nd4  1  0.50000000  0.58038764  0.99984009  1.0
  Nd  Nd5  1  0.00000000  0.83686970  0.49992811  1.0
  Nd  Nd6  1  0.00000000  0.41898416  0.50016143  1.0
  Nd  Nd7  1  0.50000000  0.16361834  0.99989329  1.0
  Rh  Rh8  1  0.50000000  0.62555908  0.49996392  1.0
  Rh  Rh9  1  0.00000000  0.37426724  0.99967604  1.0
  I  I10  1  0.50000000  0.10802543  0.16808313  1.0
  I  I11  1  0.00000000  0.36287991  0.67448242  1.0
  I  I12  1  0.00000000  0.87162951  0.99970529  1.0
  I  I13  1  0.00000000  0.89139830  0.33172525  1.0
  I  I14  1  0.50000000  0.11234137  0.83147824  1.0
  I  I15  1  0.50000000  0.63478871  0.82612202  1.0
  I  I16  1  0.00000000  0.89121660  0.66827309  1.0
  I  I17  1  0.00000000  0.36263039  0.32644234  1.0
  I  I18  1  0.50000000  0.63712659  0.17357900  1.0
  I  I19  1  0.50000000  0.12853316  0.49998026  1.0

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