Nd10SiPb6Au

High-Entropy Materials HEA

MP-ID: mp-3296127 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Nd10SiPb6Au

MP-ID

mp-3296127

Elements

Sites

Density

8.7438

g/cm³

Volume

552.77

Å³

Cell a

9.5498

Cell b

9.5498

Cell c

6.9989

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-31m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
16.59	5.3426	3.3	(1,0,-1,1)
21.49	4.1352	2.3	(2,0,-2,0)
22.54	3.9444	12.0	(2,-1,-1,1)
25.01	3.5602	2.5	(2,0,-2,1)
25.45	3.4994	17.1	(0,0,0,2)
28.56	3.1259	2.5	(3,-2,-1,0)
28.56	3.1259	4.9	(3,-1,-2,0)
31.34	2.8542	90.3	(3,-1,-2,1)
31.70	2.8226	100.0	(2,-1,-1,2)
32.48	2.7568	61.9	(3,0,-3,0)
33.55	2.6713	4.1	(2,0,-2,2)
37.68	2.3874	1.1	(4,-2,-2,0)
38.62	2.3313	2.9	(3,-1,-2,2)
39.28	2.2938	1.6	(4,-1,-3,0)
39.90	2.2596	8.0	(4,-2,-2,1)
40.16	2.2453	1.2	(1,0,-1,3)
41.43	2.1797	24.2	(4,-1,-3,1)
41.71	2.1655	1.4	(3,0,-3,2)
43.16	2.0961	2.2	(2,-1,-1,3)
43.78	2.0676	1.6	(4,0,-4,0)
46.02	1.9722	21.9	(4,-2,-2,2)
48.70	1.8697	25.2	(3,-1,-2,3)
49.79	1.8313	9.7	(5,-2,-3,1)
50.58	1.8047	5.9	(5,-1,-4,0)

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Energy Properties

Formation Energy/atom

-0.79067

eV/atom

Energy/atom

-39.19343

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.1934

eV/atom

Volume/atom

30.71

Å³

c/a Ratio

0.7329

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.8639

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001560

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nd · 0.556

Element Family

Lanthanide

Solute Fraction

0.444

Interstitial Fraction

0.056

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0139

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4296

J/mol·K

Ω Parameter

0.2702

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.788%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5883

smaller = more stable mixing

VEC

3.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-33.969

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnyd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296127

Reference Citation

The crystal structure and related material properties of Nd10SiPb6Au were obtained from the Materials Project database (MP-ID: mp-3296127, 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_Nd10SiPb6Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.54976763
_cell_length_b   9.54976779
_cell_length_c   6.99887235
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000288
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd10SiPb6Au
_chemical_formula_sum   'Nd10 Si1 Pb6 Au1'
_cell_volume   552.76979895
_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  0.66666700  0.33333300  0.50000000  1.0
  Nd  Nd1  1  0.33333300  0.66666700  0.50000000  1.0
  Nd  Nd2  1  0.33333300  0.66666700  0.00000000  1.0
  Nd  Nd3  1  0.66666700  0.33333300  0.00000000  1.0
  Nd  Nd4  1  0.74776765  0.74776765  0.23492866  1.0
  Nd  Nd5  1  0.25223235  1.00000000  0.23492866  1.0
  Nd  Nd6  1  0.00000000  0.25223235  0.23492866  1.0
  Nd  Nd7  1  0.25223235  0.25223235  0.76507134  1.0
  Nd  Nd8  1  0.74776765  0.00000000  0.76507134  1.0
  Nd  Nd9  1  0.00000000  0.74776765  0.76507134  1.0
  Si  Si10  1  0.00000000  0.00000000  0.00000000  1.0
  Pb  Pb11  1  0.39186909  0.39186909  0.24969403  1.0
  Pb  Pb12  1  0.60813091  0.00000000  0.24969403  1.0
  Pb  Pb13  1  0.00000000  0.60813091  0.24969403  1.0
  Pb  Pb14  1  0.60813091  0.60813091  0.75030597  1.0
  Pb  Pb15  1  0.39186909  1.00000000  0.75030597  1.0
  Pb  Pb16  1  1.00000000  0.39186909  0.75030597  1.0
  Au  Au17  1  0.00000000  0.00000000  0.50000000  1.0

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