Rb4Si2Au7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3203581 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Rb4Si2Au7

MP-ID

mp-3203581

Elements

Sites

Density

8.6704

g/cm³

Volume

340.29

Å³

Cell a

10.0022

Cell b

10.0022

Cell c

10.0022

α Angle

37.99

β Angle

37.99

γ Angle

37.99

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
9.54	9.2689	16.5	(1,1,1)
16.04	5.5262	62.5	(1,0,0)
16.97	5.2253	76.9	(1,1,0)
19.15	4.6345	65.1	(2,2,2)
20.28	4.3792	6.7	(1,2,1)
20.28	4.3792	3.3	(2,1,1)
27.40	3.2555	11.9	(1,0,-1)
28.90	3.0896	3.4	(3,3,3)
29.07	3.0715	7.1	(2,1,0)
30.21	2.9589	27.8	(3,2,3)
30.21	2.9589	13.9	(3,3,2)
31.91	2.8050	2.0	(1,1,-1)
32.40	2.7631	80.3	(0,2,0)
32.40	2.7631	40.2	(2,0,0)
33.64	2.6639	17.9	(2,1,3)
33.64	2.6639	89.6	(3,2,1)
34.32	2.6126	100.0	(2,0,2)
34.32	2.6126	50.0	(2,2,0)
35.71	2.5147	2.4	(3,1,1)
36.01	2.4939	14.9	(3,3,4)
36.01	2.4939	29.8	(4,3,3)
38.86	2.3172	37.1	(4,4,4)
39.05	2.3067	10.7	(4,4,3)
39.18	2.2991	2.1	(3,3,1)

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Energy Properties

Formation Energy/atom

-0.40451

eV/atom

Energy/atom

-33.27879

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.2788

eV/atom

Volume/atom

26.18

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

Au · 0.538

Element Family

5d-TM

Solute Fraction

0.462

Interstitial Fraction

0.154

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9840

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1807

J/mol·K

Ω Parameter

1.7283

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.247%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7611

smaller = more stable mixing

VEC

6.846

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.091

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8956

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.653

Family

Interstitial Alloy

Matrix Element

Au · 0.538

Related Tasks

Related computation task IDs (1)

aaahahar

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3203581

Reference Citation

The crystal structure and related material properties of Rb4Si2Au7 were obtained from the Materials Project database (MP-ID: mp-3203581, 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_Rb4Si2Au7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.00218545
_cell_length_b   10.00218546
_cell_length_c   10.00218604
_cell_angle_alpha   37.98895805
_cell_angle_beta   37.98895745
_cell_angle_gamma   37.98895838
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb4Si2Au7
_chemical_formula_sum   'Rb4 Si2 Au7'
_cell_volume   340.29078950
_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
  Rb  Rb0  1  0.68304294  0.68304294  0.68304294  1.0
  Rb  Rb1  1  0.31695706  0.31695706  0.31695706  1.0
  Rb  Rb2  1  0.80907256  0.80907256  0.80907256  1.0
  Rb  Rb3  1  0.19092744  0.19092744  0.19092744  1.0
  Si  Si4  1  0.54430960  0.54430960  0.54430960  1.0
  Si  Si5  1  0.45569040  0.45569040  0.45569040  1.0
  Au  Au6  1  0.00000000  0.00000000  0.00000000  1.0
  Au  Au7  1  0.22760341  0.22760341  0.79295923  1.0
  Au  Au8  1  0.79295923  0.22760341  0.22760341  1.0
  Au  Au9  1  0.22760341  0.79295923  0.22760341  1.0
  Au  Au10  1  0.77239659  0.20704077  0.77239659  1.0
  Au  Au11  1  0.77239659  0.77239659  0.20704077  1.0
  Au  Au12  1  0.20704077  0.77239659  0.77239659  1.0

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