Zr4Si4Au

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3200706 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Zr4Si4Au

MP-ID

mp-3200706

Elements

Sites

Density

7.0764

g/cm³

Volume

158.21

Å³

Cell a

5.3041

Cell b

5.3041

Cell c

8.8683

α Angle

71.12

β Angle

71.12

γ Angle

42.55

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
10.64	8.3165	100.0	(0,0,1)
18.40	4.8231	28.9	(1,1,1)
19.15	4.6352	17.5	(1,1,0)
21.37	4.1583	15.2	(0,0,2)
23.25	3.8250	9.5	(1,1,2)
25.03	3.5575	1.1	(1,1,-1)
25.05	3.5546	47.1	(0,1,0)
25.05	3.5546	47.1	(1,0,0)
25.91	3.4382	3.5	(1,0,1)
28.59	3.1218	20.9	(1,0,-1)
30.84	2.8993	6.1	(1,0,2)
31.32	2.8557	90.5	(1,1,3)
32.29	2.7722	3.6	(0,0,3)
33.58	2.6687	65.6	(1,1,-2)
35.34	2.5401	90.5	(0,1,-2)
35.34	2.5401	90.5	(1,0,-2)
35.88	2.5026	87.4	(1,2,1)
35.88	2.5026	87.4	(2,1,1)
36.45	2.4648	73.6	(2,2,1)
37.32	2.4096	2.4	(1,2,0)
37.32	2.4096	2.4	(2,1,0)
37.74	2.3835	11.6	(1,2,2)
37.74	2.3835	11.6	(2,1,2)
38.43	2.3425	89.1	(1,0,3)

Get direct link

Energy Properties

Formation Energy/atom

-0.89706

eV/atom

Energy/atom

-20.52808

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.5281

eV/atom

Volume/atom

17.58

Å³

c/a Ratio

1.6720

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

Zr · 0.444

Element Family

4d-TM

Solute Fraction

0.556

Interstitial Fraction

0.444

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9650

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0227

J/mol·K

Ω Parameter

0.2233

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.624%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3959

smaller = more stable mixing

VEC

4.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-66.245

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8783

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.679

Family

Zr-rich Multi-Component

Matrix Element

Zr · 0.444

Related Tasks

Related computation task IDs (1)

aaahacuc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3200706

Reference Citation

The crystal structure and related material properties of Zr4Si4Au were obtained from the Materials Project database (MP-ID: mp-3200706, 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_Zr4Si4Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.30410073
_cell_length_b   5.30410128
_cell_length_c   8.86825463
_cell_angle_alpha   71.12176371
_cell_angle_beta   71.12176070
_cell_angle_gamma   42.54597646
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr4Si4Au
_chemical_formula_sum   'Zr4 Si4 Au1'
_cell_volume   158.20796765
_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
  Zr  Zr0  1  0.10684654  0.10684654  0.61671269  1.0
  Zr  Zr1  1  0.89315346  0.89315346  0.38328731  1.0
  Zr  Zr2  1  0.75477403  0.75477403  0.83873516  1.0
  Zr  Zr3  1  0.24522597  0.24522597  0.16126484  1.0
  Si  Si4  1  0.38459898  0.38459898  0.61168078  1.0
  Si  Si5  1  0.61540102  0.61540102  0.38831922  1.0
  Si  Si6  1  0.45923879  0.45923879  0.84038665  1.0
  Si  Si7  1  0.54076121  0.54076121  0.15961335  1.0
  Au  Au8  1  0.00000000  0.00000000  0.00000000  1.0

Get direct link