Pr5Nd5(Mg2Ru3)2

High-Entropy Materials HEA

MP-ID: mp-3296492 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Pr5Nd5(Mg2Ru3)2

MP-ID

mp-3296492

Elements

Sites

Density

7.0990

g/cm³

Volume

498.09

Å³

Cell a

8.6502

Cell b

8.6502

Cell c

8.6483

α Angle

109.43

β Angle

109.46

γ Angle

109.53

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
12.53	7.0654	10.2	(1,-1,0)
12.53	7.0632	11.7	(0,0,1)
12.53	7.0617	21.1	(1,0,-1)
12.54	7.0602	22.8	(0,1,-1)
17.75	4.9963	16.3	(1,-1,-1)
17.76	4.9941	17.1	(1,-1,1)
17.77	4.9905	16.6	(1,1,-1)
21.79	4.0788	9.5	(2,-1,-1)
21.79	4.0780	9.1	(1,0,-2)
21.79	4.0779	9.2	(1,-2,1)
21.80	4.0770	9.2	(0,1,-2)
21.80	4.0762	9.0	(2,0,-1)
21.81	4.0758	8.8	(1,1,-2)
25.21	3.5327	21.5	(2,-2,0)
25.22	3.5316	21.8	(0,0,2)
25.22	3.5309	43.4	(2,0,-2)
25.23	3.5301	42.9	(0,2,-2)
28.24	3.1601	43.5	(2,-2,-1)
28.24	3.1596	14.2	(2,-1,-2)
28.25	3.1595	43.5	(1,-1,-2)
28.25	3.1590	6.9	(2,-2,1)
28.26	3.1584	7.0	(1,-1,2)
28.26	3.1583	86.0	(1,-2,2)
28.27	3.1566	86.3	(2,1,-2)

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Energy Properties

Formation Energy/atom

-0.21342

eV/atom

Energy/atom

-23.38014

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.3801

eV/atom

Volume/atom

24.90

Å³

c/a Ratio

0.9998

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

Ru · 0.300

Element Family

4d-TM

Solute Fraction

0.700

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3762

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.4419

J/mol·K

Ω Parameter

0.8652

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.484%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4698

smaller = more stable mixing

VEC

4.300

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.066

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9927

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfome

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296492

Reference Citation

The crystal structure and related material properties of Pr5Nd5(Mg2Ru3)2 were obtained from the Materials Project database (MP-ID: mp-3296492, 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_Pr5Nd5(Mg2Ru3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.65014804
_cell_length_b   8.65014803
_cell_length_c   8.64830036
_cell_angle_alpha   109.42737700
_cell_angle_beta   109.46403401
_cell_angle_gamma   109.53091126
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr5Nd5(Mg2Ru3)2
_chemical_formula_sum   'Pr5 Nd5 Mg4 Ru6'
_cell_volume   498.09164122
_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  0.82365640  0.07365640  0.75000000  1.0
  Pr  Pr1  1  0.21350147  0.21310263  0.21338371  1.0
  Pr  Pr2  1  0.49971892  0.00011676  0.28661629  1.0
  Pr  Pr3  1  0.28725588  0.50011105  0.00007198  1.0
  Pr  Pr4  1  0.00004007  0.28718390  0.49992802  1.0
  Nd  Nd5  1  0.24968683  0.67551562  0.42567725  1.0
  Nd  Nd6  1  0.74983837  0.82401057  0.07432275  1.0
  Nd  Nd7  1  0.42561732  0.25003615  0.67580697  1.0
  Nd  Nd8  1  0.67587918  0.42587918  0.25000000  1.0
  Nd  Nd9  1  0.07422817  0.74981034  0.82419303  1.0
  Mg  Mg10  1  0.59963102  0.59959473  0.59965888  1.0
  Mg  Mg11  1  0.49993585  0.99997114  0.90034112  1.0
  Mg  Mg12  1  0.90028664  0.50016277  0.00005647  1.0
  Mg  Mg13  1  0.00010631  0.90023017  0.49994353  1.0
  Ru  Ru14  1  0.25070813  0.13051531  0.88092188  1.0
  Ru  Ru15  1  0.74959243  0.36978525  0.61907812  1.0
  Ru  Ru16  1  0.88110268  0.25075515  0.13177172  1.0
  Ru  Ru17  1  0.13050768  0.88050668  0.25000000  1.0
  Ru  Ru18  1  0.61898343  0.74933096  0.36822828  1.0
  Ru  Ru19  1  0.36972522  0.61972522  0.75000000  1.0

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