Nd20Ir2(RuAu)5

High-Entropy Materials HEA

MP-ID: mp-3292646 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Nd20Ir2(RuAu)5

MP-ID

mp-3292646

Elements

Sites

Density

9.2190

g/cm³

Volume

857.28

Å³

Cell a

11.3959

Cell b

11.3960

Cell c

6.6020

α Angle

89.84

β Angle

89.84

γ Angle

90.90

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
7.76	11.3945	3.1	(0,1,0)
7.76	11.3944	3.1	(1,0,0)
10.89	8.1215	1.0	(1,-1,0)
13.41	6.6020	1.5	(0,0,1)
17.46	5.0804	1.0	(1,1,-1)
21.89	4.0608	8.1	(2,-2,0)
21.93	4.0525	26.7	(1,-2,-1)
21.93	4.0525	26.7	(2,-1,1)
21.96	4.0474	26.3	(2,-1,-1)
21.96	4.0474	26.3	(1,-2,1)
22.08	4.0255	26.2	(1,2,1)
22.08	4.0255	26.2	(2,1,1)
22.16	4.0106	24.6	(1,2,-1)
22.16	4.0106	24.6	(2,1,-1)
22.24	3.9971	3.8	(2,2,0)
24.59	3.6205	1.4	(1,-3,0)
24.59	3.6204	1.4	(3,-1,0)
24.83	3.5863	1.8	(1,3,0)
24.83	3.5863	1.8	(3,1,0)
27.01	3.3010	35.9	(0,0,2)
27.05	3.2964	4.3	(0,3,1)
27.05	3.2963	4.3	(3,0,1)
27.12	3.2881	2.7	(0,3,-1)
27.12	3.2881	2.7	(3,0,-1)

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Energy Properties

Formation Energy/atom

-0.55374

eV/atom

Energy/atom

-34.08894

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.0889

eV/atom

Volume/atom

26.79

Å³

c/a Ratio

0.5793

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0027

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 · 0.625

Element Family

Lanthanide

Solute Fraction

0.375

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0471

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7059

J/mol·K

Ω Parameter

0.3206

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.544%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5907

smaller = more stable mixing

VEC

5.406

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-43.395

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7553

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfiug

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292646

Reference Citation

The crystal structure and related material properties of Nd20Ir2(RuAu)5 were obtained from the Materials Project database (MP-ID: mp-3292646, 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_Nd20Ir2(RuAu)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.39590337
_cell_length_b   11.39598241
_cell_length_c   6.60203413
_cell_angle_alpha   89.83681482
_cell_angle_beta   89.83734133
_cell_angle_gamma   90.90437382
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd20Ir2(RuAu)5
_chemical_formula_sum   'Nd20 Ir2 Ru5 Au5'
_cell_volume   857.27591448
_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
  Nd  Nd0  1  0.08451247  0.30556317  0.13954802  1.0
  Nd  Nd1  1  0.79456923  0.41337141  0.12038928  1.0
  Nd  Nd2  1  0.20898746  0.59732092  0.12151243  1.0
  Nd  Nd3  1  0.92638169  0.70356019  0.13936822  1.0
  Nd  Nd4  1  0.40268155  0.79101557  0.37849257  1.0
  Nd  Nd5  1  0.58662987  0.20543376  0.37960962  1.0
  Nd  Nd6  1  0.29643651  0.07361949  0.36063554  1.0
  Nd  Nd7  1  0.69443386  0.91548844  0.36044980  1.0
  Nd  Nd8  1  0.41916594  0.19949653  0.86072349  1.0
  Nd  Nd9  1  0.70008123  0.09259269  0.86644201  1.0
  Nd  Nd10  1  0.29446264  0.90233114  0.87742687  1.0
  Nd  Nd11  1  0.57492979  0.79864668  0.86378144  1.0
  Nd  Nd12  1  0.09767074  0.70553959  0.62257191  1.0
  Nd  Nd13  1  0.90740728  0.29991885  0.63355888  1.0
  Nd  Nd14  1  0.20135434  0.42506861  0.63622557  1.0
  Nd  Nd15  1  0.80050157  0.58083014  0.63927386  1.0
  Nd  Nd16  1  0.00951159  0.99995788  0.00000836  1.0
  Nd  Nd17  1  0.49813315  0.49607853  0.99809559  1.0
  Nd  Nd18  1  0.50392009  0.50186881  0.50190074  1.0
  Nd  Nd19  1  0.00003573  0.99048618  0.49999338  1.0
  Ir  Ir20  1  0.35127934  0.64872564  0.75000151  1.0
  Ir  Ir21  1  0.65004650  0.34995019  0.74999541  1.0
  Ru  Ru22  1  0.14690575  0.85310095  0.25000267  1.0
  Ru  Ru23  1  0.00068855  0.49949270  0.38973949  1.0
  Ru  Ru24  1  0.50050728  0.99931560  0.11026182  1.0
  Ru  Ru25  1  0.49938993  0.99951431  0.60803861  1.0
  Ru  Ru26  1  0.00048693  0.50060693  0.89196020  1.0
  Au  Au27  1  0.34404403  0.33987214  0.25716071  1.0
  Au  Au28  1  0.66012911  0.65595564  0.24283894  1.0
  Au  Au29  1  0.84736878  0.15263288  0.24999906  1.0
  Au  Au30  1  0.15696242  0.15961122  0.74107126  1.0
  Au  Au31  1  0.84038769  0.84303121  0.75892375  1.0

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