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YSiAu

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-9025 · Space group: P6_3mc (#186)

Basic Information

Formula
YSiAu
MP-ID
mp-9025
Elements
3
Sites
6
Density
8.4113
g/cm³
Volume
123.96
ų
Cell a
4.2530
Å
Cell b
4.2530
Å
Cell c
7.9133
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3mc
Point Group
6mm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
22.47 3.9567 21.6 (0,0,0,2)
26.70 3.3393 100.0 (1,0,-1,1)
33.23 2.6959 75.0 (1,0,-1,2)
33.23 2.6959 37.5 (0,1,-1,2)
42.14 2.1445 10.5 (1,0,-1,3)
42.14 2.1445 21.1 (1,-1,0,3)
42.51 2.1265 23.1 (2,-1,-1,0)
42.51 2.1265 46.1 (1,1,-2,0)
45.87 1.9783 18.2 (0,0,0,4)
48.61 1.8731 5.9 (2,-1,-1,2)
48.61 1.8731 11.9 (1,1,-2,2)
50.91 1.7937 18.1 (2,0,-2,1)
55.00 1.6696 8.8 (2,0,-2,2)
55.00 1.6696 17.6 (2,-2,0,2)
61.40 1.5100 3.5 (2,0,-2,3)
61.40 1.5100 7.1 (2,-2,0,3)
64.03 1.4541 9.7 (1,0,-1,5)
64.31 1.4485 39.7 (2,-1,-1,4)
68.43 1.3711 10.1 (3,-1,-2,1)
68.43 1.3711 5.1 (2,-3,1,1)
71.90 1.3132 11.8 (3,-1,-2,2)
71.90 1.3132 7.9 (2,-3,1,2)
71.90 1.3132 3.9 (1,-3,2,2)
76.76 1.2417 3.2 (1,0,-1,6)
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Energy Properties

Formation Energy/atom
-0.92548
eV/atom
Energy/atom
-27.48292
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-27.4829
eV/atom
Volume/atom
20.66
ų
c/a Ratio
1.8606

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
92.683
GPa
GVRH
44.079
GPa
Young's Modulus E
114.142
GPa
Poisson Ratio ν
0.295
Pugh Ratio K/G
2.103
Vickers Hardness Est.
4.678
GPa
Ductility
Brittle
Anisotropy
1.336
Lame λ
63.297
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Y · 0.333
Element Family
4d-TM
Solute Fraction
0.667
Interstitial Fraction
0.333

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
0.2769
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.556%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5390
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-53.037
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.430
Family
Y-rich Multi-Component
Matrix Element
Y · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.3360
Homogeneous Poisson ν
0.2950
Debye Temperature
277.2
K
Sound Velocity
2,555.3
m/s
Homogeneity
0.2950

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-9025
Reference Citation

The crystal structure and related material properties of YSiAu were obtained from the Materials Project database (MP-ID: mp-9025, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_YSiAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.25304491
_cell_length_b   4.25304416
_cell_length_c   7.91329086
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999798
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YSiAu
_chemical_formula_sum   'Y2 Si2 Au2'
_cell_volume   123.96173042
_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
  Y  Y0  1  0.00000000  -0.00000000  0.50219768  1.0
  Y  Y1  1  0.00000000  -0.00000000  0.00219768  1.0
  Si  Si2  1  0.66666700  0.33333300  0.26201799  1.0
  Si  Si3  1  0.33333300  0.66666700  0.76201799  1.0
  Au  Au4  1  0.33333300  0.66666700  0.24478433  1.0
  Au  Au5  1  0.66666700  0.33333300  0.74478433  1.0
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