NaDy(SiAu)2

High-Entropy Materials HEA

MP-ID: mp-3248725 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

NaDy(SiAu)2

MP-ID

mp-3248725

Elements

Sites

Density

9.1386

g/cm³

Volume

115.49

Å³

Cell a

5.5910

Cell b

5.5910

Cell c

5.5910

α Angle

134.06

β Angle

101.21

γ Angle

96.32

Space Group

Imm2

Point Group

mm2

Crystal System

Orthorhombic

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
17.25	5.1414	16.0	(0,1,-1)
17.25	5.1414	16.0	(1,0,0)
23.62	3.7665	70.3	(0,1,0)
23.86	3.7294	62.3	(1,1,-1)
23.94	3.7172	26.2	(0,0,1)
25.10	3.5484	23.6	(1,-1,1)
34.05	2.6328	27.6	(1,1,-2)
34.73	2.5827	100.0	(0,1,-2)
34.73	2.5827	100.0	(1,-2,1)
34.90	2.5707	76.0	(0,2,-2)
38.36	2.3464	9.4	(1,2,-2)
39.98	2.2549	22.5	(1,-2,2)
41.38	2.1819	48.6	(1,-1,-1)
41.82	2.1602	84.1	(1,2,-1)
45.14	2.0085	5.4	(1,0,-2)
48.33	1.8832	20.0	(0,2,0)
48.84	1.8647	3.6	(2,2,-2)
49.01	1.8586	4.0	(0,0,2)
49.01	1.8586	4.0	(2,-2,0)
49.39	1.8452	11.9	(1,2,-3)
49.39	1.8452	11.9	(0,3,-2)
50.23	1.8163	2.8	(0,2,-3)
50.23	1.8163	2.8	(2,0,1)
50.23	1.8163	5.6	(1,-3,2)

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Energy Properties

Formation Energy/atom

-0.64848

eV/atom

Energy/atom

-26.35905

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.3591

eV/atom

Volume/atom

19.25

Å³

c/a Ratio

1.0000

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

Si · 0.333

Element Family

Metalloid-Nonmetal

Solute Fraction

0.667

Interstitial Fraction

0.333

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

0.5397

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.812%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6055

smaller = more stable mixing

VEC

6.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-27.650

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcvuz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248725

Reference Citation

The crystal structure and related material properties of NaDy(SiAu)2 were obtained from the Materials Project database (MP-ID: mp-3248725, 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_NaDy(SiAu)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59103219
_cell_length_b   5.59103254
_cell_length_c   5.59103350
_cell_angle_alpha   134.06109245
_cell_angle_beta   101.21163399
_cell_angle_gamma   96.32346331
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaDy(SiAu)2
_chemical_formula_sum   'Na1 Dy1 Si2 Au2'
_cell_volume   115.49134772
_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
  Na  Na0  1  0.29007542  0.29007542  0.00000000  1.0
  Dy  Dy1  1  0.86381647  0.36381647  0.50000000  1.0
  Si  Si2  1  0.48185093  0.65927513  0.82257580  1.0
  Si  Si3  1  0.83669932  0.65927513  0.17742420  1.0
  Au  Au4  1  0.26643905  0.99467893  0.27176213  1.0
  Au  Au5  1  0.72291680  0.99467893  0.72823787  1.0

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