NdDy(SbAu)2

High-Entropy Materials HEA

MP-ID: mp-3295667 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

NdDy(SbAu)2

MP-ID

mp-3295667

Elements

Sites

Density

10.4169

g/cm³

Volume

301.02

Å³

Cell a

4.5471

Cell b

4.5471

Cell c

16.8117

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

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
10.52	8.4059	19.5	(0,0,0,2)
21.14	4.2029	2.7	(0,0,0,4)
23.20	3.8341	18.8	(1,0,-1,1)
24.97	3.5660	2.3	(1,0,-1,2)
27.69	3.2219	4.9	(1,-1,0,3)
27.69	3.2219	9.9	(1,0,-1,3)
31.12	2.8736	100.0	(1,0,-1,4)
31.94	2.8020	3.9	(0,0,0,6)
35.09	2.5570	14.0	(1,0,-1,5)
39.47	2.2830	4.7	(1,0,-1,6)
39.64	2.2735	56.5	(2,-1,-1,0)
39.64	2.2735	28.3	(1,1,-2,0)
41.13	2.1947	4.9	(2,-1,-1,2)
43.04	2.1015	2.5	(0,0,0,8)
44.17	2.0504	11.4	(1,-1,0,7)
44.17	2.0504	22.8	(1,0,-1,7)
45.35	1.9997	1.5	(2,-1,-1,4)
46.43	1.9556	1.1	(2,-2,0,1)
46.43	1.9556	2.2	(2,0,-2,1)
49.04	1.8576	1.0	(2,-2,0,3)
49.04	1.8576	2.0	(2,0,-2,3)
49.14	1.8540	3.1	(1,-1,0,8)
49.14	1.8540	6.2	(1,0,-1,8)
51.24	1.7830	8.3	(2,-2,0,4)

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Energy Properties

Formation Energy/atom

-1.05002

eV/atom

Energy/atom

-36.71374

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.7137

eV/atom

Volume/atom

25.09

Å³

c/a Ratio

3.6973

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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

Sb · 0.333

Element Family

PostTransition-Noble

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

0.5581

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.866%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5629

smaller = more stable mixing

VEC

7.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.623

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfngl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295667

Reference Citation

The crystal structure and related material properties of NdDy(SbAu)2 were obtained from the Materials Project database (MP-ID: mp-3295667, 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_NdDy(SbAu)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54705453
_cell_length_b   4.54705468
_cell_length_c   16.81169234
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001289
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdDy(SbAu)2
_chemical_formula_sum   'Nd2 Dy2 Sb4 Au4'
_cell_volume   301.02484923
_cell_formula_units_Z   2
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  0.00000000  0.00000000  0.50000000  1.0
  Nd  Nd1  1  0.00000000  0.00000000  0.00000000  1.0
  Dy  Dy2  1  0.00000000  0.00000000  0.25000000  1.0
  Dy  Dy3  1  0.00000000  0.00000000  0.75000000  1.0
  Sb  Sb4  1  0.33333300  0.66666700  0.38836410  1.0
  Sb  Sb5  1  0.66666700  0.33333300  0.61163590  1.0
  Sb  Sb6  1  0.66666700  0.33333300  0.88836410  1.0
  Sb  Sb7  1  0.33333300  0.66666700  0.11163590  1.0
  Au  Au8  1  0.66666700  0.33333300  0.33454101  1.0
  Au  Au9  1  0.33333300  0.66666700  0.66545899  1.0
  Au  Au10  1  0.33333300  0.66666700  0.83454101  1.0
  Au  Au11  1  0.66666700  0.33333300  0.16545899  1.0

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