PrNd9PdRu3

High-Entropy Materials HEA

MP-ID: mp-3295106 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

PrNd9PdRu3

MP-ID

mp-3295106

Elements

Sites

Density

7.6042

g/cm³

Volume

403.71

Å³

Cell a

8.9696

Cell b

8.9988

Cell c

7.3307

α Angle

83.74

β Angle

83.83

γ Angle

43.39

Space Group

Point Group

Crystal System

Triclinic

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
10.67	8.2908	3.9	(1,1,0)
14.34	6.1755	2.3	(0,1,0)
14.39	6.1565	5.3	(1,0,0)
19.26	4.6084	20.4	(1,0,-1)
19.26	4.6074	22.4	(0,1,-1)
21.44	4.1454	3.6	(2,2,0)
24.45	3.6404	4.2	(0,0,2)
25.17	3.5377	6.2	(1,2,-1)
25.22	3.5310	4.3	(2,1,-1)
25.55	3.4861	1.1	(1,1,2)
26.84	3.3211	8.7	(1,-1,0)
27.88	3.2003	35.6	(0,1,2)
27.89	3.1989	32.5	(1,1,-2)
27.95	3.1917	33.2	(1,0,2)
28.92	3.0877	4.0	(0,2,0)
29.01	3.0784	16.1	(1,0,-2)
29.01	3.0783	3.1	(2,0,0)
29.03	3.0755	10.3	(0,1,-2)
29.54	3.0241	61.8	(1,-1,-1)
29.59	3.0191	75.7	(1,-1,1)
30.06	2.9724	98.7	(2,3,0)
30.17	2.9618	100.0	(3,2,0)
30.74	2.9085	74.1	(2,2,2)
30.83	2.9006	45.6	(1,2,2)

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Energy Properties

Formation Energy/atom

-0.30066

eV/atom

Energy/atom

-28.40067

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.4007

eV/atom

Volume/atom

28.84

Å³

c/a Ratio

0.8173

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

Nd · 0.643

Element Family

Lanthanide

Solute Fraction

0.357

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9911

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2403

J/mol·K

Ω Parameter

0.4464

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.309%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4793

smaller = more stable mixing

VEC

4.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.706

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7150

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmkw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295106

Reference Citation

The crystal structure and related material properties of PrNd9PdRu3 were obtained from the Materials Project database (MP-ID: mp-3295106, 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_PrNd9PdRu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.96955009
_cell_length_b   8.99879791
_cell_length_c   7.33069345
_cell_angle_alpha   83.73725334
_cell_angle_beta   83.83275340
_cell_angle_gamma   43.39025859
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrNd9PdRu3
_chemical_formula_sum   'Pr1 Nd9 Pd1 Ru3'
_cell_volume   403.70585990
_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  0.00956637  0.80297734  0.92468870  1.0
  Nd  Nd1  1  0.20307932  0.98768342  0.58966064  1.0
  Nd  Nd2  1  0.98456262  0.20047885  0.08993690  1.0
  Nd  Nd3  1  0.78450985  0.03203641  0.41011555  1.0
  Nd  Nd4  1  0.36546620  0.19840674  0.81802962  1.0
  Nd  Nd5  1  0.78418663  0.63973144  0.68317943  1.0
  Nd  Nd6  1  0.65201382  0.78135261  0.18730111  1.0
  Nd  Nd7  1  0.21710208  0.34527617  0.30804012  1.0
  Nd  Nd8  1  0.57164011  0.42909014  0.75114324  1.0
  Nd  Nd9  1  0.42766278  0.58034180  0.24263977  1.0
  Pd  Pd10  1  0.17999652  0.59799731  0.56871052  1.0
  Ru  Ru11  1  0.40201184  0.82739534  0.92347999  1.0
  Ru  Ru12  1  0.82456736  0.39228243  0.42944830  1.0
  Ru  Ru13  1  0.59363649  0.18495200  0.07362512  1.0

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