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Y4SiS3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-677445 · Space group: I4/mmm (#139)

Basic Information

Formula
Y4SiS3
MP-ID
mp-677445
Elements
3
Sites
8
Density
4.4906
g/cm³
Volume
177.46
ų
Cell a
6.8930
Å
Cell b
6.8930
Å
Cell c
6.8930
Å
α Angle
131.97
°
β Angle
131.97
°
γ Angle
70.28
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
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 17)
2θd (Å)Ihkl
27.49 3.2444 65.6 (2,0,-1)
31.75 2.8183 50.5 (2,2,-2)
31.90 2.8055 100.0 (1,-1,1)
45.63 1.9883 70.1 (3,1,-3)
45.74 1.9838 34.9 (2,-2,0)
54.00 1.6981 10.3 (3,3,-4)
54.19 1.6925 20.5 (3,-1,-2)
56.75 1.6222 35.7 (4,0,-2)
66.33 1.4091 5.5 (4,4,-4)
66.68 1.4028 10.8 (2,-2,2)
73.40 1.2900 7.9 (5,1,-4)
73.56 1.2876 3.9 (4,-2,-1)
75.50 1.2592 14.9 (5,3,-5)
75.74 1.2558 14.9 (4,0,-4)
75.82 1.2547 14.9 (3,-3,1)
84.30 1.1488 11.3 (6,2,-4)
84.53 1.1462 22.6 (5,-1,-3)
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Energy Properties

Formation Energy/atom
-1.98086
eV/atom
Energy/atom
-16.24715
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.2472
eV/atom
Volume/atom
22.18
ų
c/a Ratio
1.0000

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

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Y · 0.500
Element Family
4d-TM
Solute Fraction
0.500
Interstitial Fraction
0.125

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9743
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.1005
J/mol·K
Ω Parameter
0.1074
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
25.828%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6304
smaller = more stable mixing
VEC
4.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-94.759
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8869
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.470
Family
Interstitial Alloy
Matrix Element
Y · 0.500

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-677445
Reference Citation

The crystal structure and related material properties of Y4SiS3 were obtained from the Materials Project database (MP-ID: mp-677445, 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_Y4SiS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.89294993
_cell_length_b   6.89294993
_cell_length_c   6.89294993
_cell_angle_alpha   131.96538332
_cell_angle_beta   131.96538332
_cell_angle_gamma   70.28370567
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y4SiS3
_chemical_formula_sum   'Y4 Si1 S3'
_cell_volume   177.46009636
_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
  Y  Y0  1  0.75309743  0.75309743  0.00000000  1.0
  Y  Y1  1  0.24690357  0.24690357  -0.00000000  1.0
  Y  Y2  1  -0.00000000  0.50000000  0.50000000  1.0
  Y  Y3  1  0.50000000  -0.00000000  0.50000000  1.0
  Si  Si4  1  -0.00000000  -0.00000000  -0.00000000  1.0
  S  S5  1  0.50000000  0.50000000  -0.00000000  1.0
  S  S6  1  0.25000000  0.75000000  0.50000000  1.0
  S  S7  1  0.75000000  0.25000000  0.50000000  1.0
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