Pr3Nd9(IrCl3)4

High-Entropy Materials HEA

MP-ID: mp-3292691 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Pr3Nd9(IrCl3)4

MP-ID

mp-3292691

Elements

Sites

Density

5.9358

g/cm³

Volume

815.53

Å³

Cell a

10.1796

Cell b

10.2008

Cell c

10.2008

α Angle

109.57

β Angle

109.42

γ Angle

109.42

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
10.62	8.3338	31.0	(0,1,-1)
10.62	8.3274	29.2	(0,1,0)
10.62	8.3274	29.2	(0,0,1)
10.64	8.3176	30.2	(1,0,0)
10.64	8.3176	57.4	(1,0,-1)
23.88	3.7255	2.9	(1,-2,2)
23.88	3.7255	2.9	(1,2,-2)
23.89	3.7244	5.9	(1,2,-1)
23.91	3.7221	6.0	(1,-1,-2)
23.91	3.7218	5.9	(2,1,-2)
23.91	3.7212	5.8	(2,1,-1)
23.92	3.7195	6.0	(2,-1,-2)
26.21	3.4003	4.3	(1,1,-3)
26.22	3.3986	2.1	(1,1,1)
26.26	3.3932	2.2	(3,-1,-1)
30.37	2.9436	100.0	(2,2,-2)
30.39	2.9413	50.0	(2,-2,-2)
32.24	2.7769	4.3	(1,3,-2)
32.25	2.7758	1.4	(0,3,0)
32.25	2.7758	4.2	(2,2,-3)
32.26	2.7748	4.2	(2,2,-1)
32.27	2.7745	2.2	(1,-2,-2)
32.28	2.7736	4.5	(2,-1,-3)
32.28	2.7730	2.0	(3,-2,1)

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Energy Properties

Formation Energy/atom

-1.82029

eV/atom

Energy/atom

-24.54317

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.5432

eV/atom

Volume/atom

29.13

Å³

c/a Ratio

1.0021

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0072

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

Cl · 0.429

Element Family

Metalloid-Nonmetal

Solute Fraction

0.571

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2452

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3530

J/mol·K

Ω Parameter

1.3488

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.840%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9364

smaller = more stable mixing

VEC

4.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.761

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8983

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfivz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292691

Reference Citation

The crystal structure and related material properties of Pr3Nd9(IrCl3)4 were obtained from the Materials Project database (MP-ID: mp-3292691, 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_Pr3Nd9(IrCl3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.17963166
_cell_length_b   10.20084276
_cell_length_c   10.20084093
_cell_angle_alpha   109.56537186
_cell_angle_beta   109.41849557
_cell_angle_gamma   109.41850731
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr3Nd9(IrCl3)4
_chemical_formula_sum   'Pr3 Nd9 Ir4 Cl12'
_cell_volume   815.53380793
_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  0.75000000  0.01069216  0.48930784  1.0
  Pr  Pr1  1  0.47909632  0.48958671  0.23956551  1.0
  Pr  Pr2  1  0.02090368  0.26043449  0.01041329  1.0
  Nd  Nd3  1  0.25987783  0.75032663  0.23873742  1.0
  Nd  Nd4  1  0.48855570  0.74943073  0.01033192  1.0
  Nd  Nd5  1  0.23836018  0.47792342  0.48980703  1.0
  Nd  Nd6  1  0.01145689  0.02199787  0.26069115  1.0
  Nd  Nd7  1  0.24012217  0.26126258  0.74967337  1.0
  Nd  Nd8  1  0.01144430  0.48966808  0.75056927  1.0
  Nd  Nd9  1  0.48854311  0.23930885  0.47800213  1.0
  Nd  Nd10  1  0.26163982  0.01019297  0.02207658  1.0
  Nd  Nd11  1  0.75000000  0.23855677  0.26144323  1.0
  Ir  Ir12  1  0.49919718  0.99966549  0.24972802  1.0
  Ir  Ir13  1  0.25000000  0.50042166  0.99957834  1.0
  Ir  Ir14  1  0.00080282  0.25027198  0.50033451  1.0
  Ir  Ir15  1  0.25000000  0.24959481  0.25040519  1.0
  Cl  Cl16  1  0.25000000  0.99862291  0.50137709  1.0
  Cl  Cl17  1  0.50358982  0.50204141  0.75158074  1.0
  Cl  Cl18  1  0.25000000  0.75145371  0.74854629  1.0
  Cl  Cl19  1  0.99641018  0.74841926  0.99795859  1.0
  Cl  Cl20  1  0.99928281  0.50356609  0.25293557  1.0
  Cl  Cl21  1  0.74729790  0.99673377  0.99736364  1.0
  Cl  Cl22  1  0.75260929  0.74838670  0.24647840  1.0
  Cl  Cl23  1  0.49769760  0.75177534  0.50355476  1.0
  Cl  Cl24  1  0.50071719  0.24706443  0.99643391  1.0
  Cl  Cl25  1  0.75270210  0.50263636  0.50326623  1.0
  Cl  Cl26  1  0.74739071  0.25352160  0.75161330  1.0
  Cl  Cl27  1  0.00230240  0.99644524  0.74822466  1.0

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