Si6Ni3Au

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078240 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Si6Ni3Au

MP-ID

mp-1078240

Elements

Sites

Density

6.5856

g/cm³

Volume

136.55

Å³

Cell a

11.4328

Cell b

11.4328

Cell c

11.4328

α Angle

18.87

β Angle

18.87

γ Angle

18.87

Space Group

R-3m

Point Group

-3m

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
7.88	11.2262	71.3	(1,1,1)
15.79	5.6131	14.1	(2,2,2)
23.78	3.7421	1.1	(3,3,3)
27.61	3.2307	50.9	(1,0,0)
28.00	3.1870	100.0	(1,1,0)
29.50	3.0284	11.3	(1,1,2)
29.50	3.0284	22.6	(2,1,1)
31.89	2.8066	27.4	(4,4,4)
33.30	2.6907	6.8	(2,2,3)
33.30	2.6907	13.5	(3,2,2)
34.91	2.5704	9.6	(3,3,2)
38.52	2.3370	8.0	(3,3,4)
38.52	2.3370	16.0	(4,3,3)
40.16	2.2452	4.8	(5,5,5)
40.50	2.2271	11.4	(4,4,3)
44.76	2.0247	5.4	(4,4,5)
44.76	2.0247	10.9	(5,4,4)
47.02	1.9326	50.6	(5,4,5)
47.02	1.9326	25.3	(5,5,4)
48.59	1.8739	70.7	(1,0,-1)
48.66	1.8710	2.1	(6,6,6)
49.30	1.8483	6.9	(2,1,0)
51.41	1.7774	1.7	(2,1,3)
51.41	1.7774	3.4	(3,2,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.33148

eV/atom

Energy/atom

-14.24875

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.2488

eV/atom

Volume/atom

13.66

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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 · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.600

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8979

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4655

J/mol·K

Ω Parameter

0.3715

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.597%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1911

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-33.447

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8173

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.592

Family

Interstitial Alloy

Matrix Element

Si · 0.600

Related Tasks

Related computation task IDs (5)

aaadnczg aaadswxb aaaekvpg aaaeuafz aaafiwgc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078240

Reference Citation

The crystal structure and related material properties of Si6Ni3Au were obtained from the Materials Project database (MP-ID: mp-1078240, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Si6Ni3Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.43280782
_cell_length_b   11.43280782
_cell_length_c   11.43280862
_cell_angle_alpha   18.86703230
_cell_angle_beta   18.86703230
_cell_angle_gamma   18.86703277
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si6Ni3Au
_chemical_formula_sum   'Si6 Ni3 Au1'
_cell_volume   136.55346354
_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
  Si  Si0  1  0.71408159  0.71408159  0.71408159  1.0
  Si  Si1  1  0.28591841  0.28591841  0.28591841  1.0
  Si  Si2  1  0.56976165  0.56976165  0.56976165  1.0
  Si  Si3  1  0.43023835  0.43023835  0.43023835  1.0
  Si  Si4  1  0.85752191  0.85752191  0.85752191  1.0
  Si  Si5  1  0.14247809  0.14247809  0.14247809  1.0
  Ni  Ni6  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni7  1  0.92471332  0.92471332  0.92471332  1.0
  Ni  Ni8  1  0.07528668  0.07528668  0.07528668  1.0
  Au  Au9  1  0.00000000  0.00000000  -0.00000000  1.0

Get direct link