Nd6Sn6Rh5Au

High-Entropy Materials HEA

MP-ID: mp-3292575 · Space group: P-6 (#174)

Materials Project API

Basic Information

Formula

Nd6Sn6Rh5Au

MP-ID

mp-3292575

Elements

Sites

Density

9.3355

g/cm³

Volume

407.19

Å³

Cell a

7.6786

Cell b

7.6786

Cell c

7.9744

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6

Point Group

-6

Crystal System

Hexagonal

Bravais Lattice

Stability

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
17.36	5.1072	1.8	(1,0,-1,1)
23.17	3.8393	1.9	(2,-1,-1,0)
25.75	3.4593	1.6	(2,-1,-1,1)
26.06	3.4196	1.5	(1,0,-1,2)
26.81	3.3249	4.5	(2,0,-2,0)
29.10	3.0689	1.9	(2,0,-2,1)
32.37	2.7656	100.0	(2,-1,-1,2)
35.14	2.5536	64.0	(2,0,-2,2)
35.14	2.5536	32.0	(0,2,-2,2)
35.72	2.5134	17.8	(3,-1,-2,0)
35.72	2.5134	35.7	(2,1,-3,0)
40.70	2.2166	37.5	(3,0,-3,0)
42.52	2.1262	29.1	(3,-1,-2,2)
45.50	1.9936	26.8	(0,0,0,4)
46.90	1.9374	1.2	(3,0,-3,2)
47.36	1.9197	4.9	(4,-2,-2,0)
49.42	1.8443	7.7	(4,-1,-3,0)
49.42	1.8443	3.9	(1,3,-4,0)
52.94	1.7296	2.0	(4,-2,-2,2)
53.60	1.7098	1.2	(2,0,-2,4)
54.84	1.6739	5.2	(4,-1,-3,2)
54.84	1.6739	10.5	(3,1,-4,2)
55.25	1.6625	2.0	(4,0,-4,0)
55.25	1.6625	1.0	(0,4,-4,0)

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Energy Properties

Formation Energy/atom

-0.92754

eV/atom

Energy/atom

-28.49706

eV/atom

Energy above Hull

0.0033

eV/atom

Uncorrected Energy

-28.4971

eV/atom

Volume/atom

22.62

Å³

c/a Ratio

1.0385

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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 · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2488

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3825

J/mol·K

Ω Parameter

0.4379

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.183%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4981

smaller = more stable mixing

VEC

5.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.740

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9008

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfirn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292575

Reference Citation

The crystal structure and related material properties of Nd6Sn6Rh5Au were obtained from the Materials Project database (MP-ID: mp-3292575, 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_Nd6Sn6Rh5Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.67860116
_cell_length_b   7.67860061
_cell_length_c   7.97442802
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000235
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd6Sn6Rh5Au
_chemical_formula_sum   'Nd6 Sn6 Rh5 Au1'
_cell_volume   407.18742056
_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  0.58661574  0.99272153  0.74415640  1.0
  Nd  Nd1  1  0.40610679  0.41338426  0.74415640  1.0
  Nd  Nd2  1  0.00727847  0.59389321  0.74415640  1.0
  Nd  Nd3  1  0.58682216  0.99321076  0.25584368  1.0
  Nd  Nd4  1  0.40638761  0.41317784  0.25584368  1.0
  Nd  Nd5  1  0.00678924  0.59361239  0.25584368  1.0
  Sn  Sn6  1  0.24542888  0.98995958  0.00006209  1.0
  Sn  Sn7  1  0.74796679  0.74428425  0.50003446  1.0
  Sn  Sn8  1  0.99631846  0.25203321  0.50003446  1.0
  Sn  Sn9  1  0.01004042  0.25546930  0.00006209  1.0
  Sn  Sn10  1  0.74453070  0.75457112  0.00006209  1.0
  Sn  Sn11  1  0.25571575  0.00368154  0.50003446  1.0
  Rh  Rh12  1  0.66666700  0.33333300  0.50034538  1.0
  Rh  Rh13  1  0.33333300  0.66666700  0.00049300  1.0
  Rh  Rh14  1  0.33333300  0.66666700  0.49958217  1.0
  Rh  Rh15  1  0.00000000  0.00000000  0.74946033  1.0
  Rh  Rh16  1  0.00000000  0.00000000  0.25066892  1.0
  Au  Au17  1  0.66666700  0.33333300  0.99916030  1.0

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