Nd10Zn(GaRu2)3

High-Entropy Materials HEA

MP-ID: mp-3296390 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Nd10Zn(GaRu2)3

MP-ID

mp-3296390

Elements

Sites

Density

8.2226

g/cm³

Volume

469.21

Å³

Cell a

8.4914

Cell b

8.4914

Cell c

8.4410

α Angle

109.35

β Angle

109.35

γ Angle

109.59

Space Group

Point Group

Crystal System

Trigonal

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
12.76	6.9383	1.3	(1,-1,0)
12.82	6.9074	1.6	(1,0,-1)
22.19	4.0058	2.5	(2,-1,0)
22.23	3.9999	5.6	(2,-1,-1)
22.33	3.9821	2.2	(1,0,-2)
25.68	3.4692	10.9	(2,-2,0)
25.80	3.4537	11.1	(2,0,-2)
28.80	3.1001	66.4	(2,-2,1)
28.88	3.0918	68.1	(2,1,-2)
31.61	2.8304	76.1	(3,-1,-1)
31.80	2.8137	24.0	(1,1,-3)
34.19	2.6224	100.0	(3,-2,0)
34.21	2.6208	31.3	(3,-2,-1)
34.21	2.6208	62.6	(3,0,-1)
34.28	2.6157	94.0	(3,-1,-2)
34.39	2.6074	95.3	(2,0,-3)
36.72	2.4476	8.4	(2,2,-2)
38.96	2.3116	13.4	(3,-2,1)
39.02	2.3082	27.7	(3,-2,-2)
39.12	2.3025	14.1	(3,0,-3)
41.16	2.1931	46.7	(3,-3,1)
41.31	2.1853	45.5	(3,1,-3)
43.27	2.0911	7.9	(4,-2,-1)
43.32	2.0886	4.3	(4,-1,-2)

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Energy Properties

Formation Energy/atom

-0.43891

eV/atom

Energy/atom

-24.93722

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.9372

eV/atom

Volume/atom

23.46

Å³

c/a Ratio

0.9941

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

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 · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1421

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.4956

J/mol·K

Ω Parameter

0.5003

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.880%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4693

smaller = more stable mixing

VEC

4.950

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.674

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8239

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoig

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296390

Reference Citation

The crystal structure and related material properties of Nd10Zn(GaRu2)3 were obtained from the Materials Project database (MP-ID: mp-3296390, 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_Nd10Zn(GaRu2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.49138146
_cell_length_b   8.49138098
_cell_length_c   8.44098131
_cell_angle_alpha   109.35103119
_cell_angle_beta   109.35103006
_cell_angle_gamma   109.59114778
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd10Zn(GaRu2)3
_chemical_formula_sum   'Nd10 Zn1 Ga3 Ru6'
_cell_volume   469.21268228
_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  0.24976936  0.68413141  0.43622697  1.0
  Nd  Nd1  1  0.74922144  0.81404351  0.06344904  1.0
  Nd  Nd2  1  0.43436305  0.25023064  0.68645561  1.0
  Nd  Nd3  1  0.68595649  0.43517893  0.24940553  1.0
  Nd  Nd4  1  0.06482207  0.75077856  0.81422759  1.0
  Nd  Nd5  1  0.81586859  0.06563795  0.75209456  1.0
  Nd  Nd6  1  0.21982088  0.21878225  0.21833636  1.0
  Nd  Nd7  1  0.50000100  0.00000000  0.28055588  1.0
  Nd  Nd8  1  0.28121775  0.50103963  0.99955411  1.0
  Nd  Nd9  1  0.99896137  0.28017912  0.49851648  1.0
  Zn  Zn10  1  0.50000100  0.00000000  0.91433632  1.0
  Ga  Ga11  1  0.58913666  0.58861891  0.58873481  1.0
  Ga  Ga12  1  0.91138109  0.50051774  0.00011490  1.0
  Ga  Ga13  1  0.99948326  0.91086334  0.49959915  1.0
  Ru  Ru14  1  0.24561145  0.12262516  0.86829326  1.0
  Ru  Ru15  1  0.74910993  0.38034456  0.63040267  1.0
  Ru  Ru16  1  0.87701371  0.25439055  0.12268281  1.0
  Ru  Ru17  1  0.11965444  0.86876537  0.25005911  1.0
  Ru  Ru18  1  0.63123363  0.75089007  0.38129074  1.0
  Ru  Ru19  1  0.37737384  0.62298529  0.74566910  1.0

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