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YbAgS2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-7962 · Space group: I4_1/amd (#141)

Basic Information

Formula
YbAgS2
MP-ID
mp-7962
Elements
3
Sites
8
Density
6.7853
g/cm³
Volume
168.88
ų
Cell a
7.0091
Å
Cell b
7.0091
Å
Cell c
7.0091
Å
α Angle
135.13
°
β Angle
135.13
°
γ Angle
65.33
°
Space Group
I4_1/amd
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 24)
2θd (Å)Ihkl
18.21 4.8725 13.3 (1,0,-1)
28.02 3.1846 100.0 (2,0,-1)
30.29 2.9503 50.0 (2,2,-2)
33.50 2.6749 81.1 (1,-1,1)
38.39 2.3448 4.2 (2,-1,-1)
41.83 2.1594 3.7 (3,2,-3)
45.79 1.9817 62.1 (3,1,-3)
48.11 1.8915 28.4 (2,-2,0)
52.43 1.7451 21.7 (3,3,-4)
54.62 1.6802 3.5 (4,1,-3)
56.60 1.6262 29.3 (3,-1,-2)
57.91 1.5923 30.3 (4,0,-2)
63.01 1.4752 4.9 (4,4,-4)
63.16 1.4722 1.1 (3,-2,-1)
65.62 1.4228 1.0 (4,1,-4)
70.40 1.3375 8.9 (2,-2,2)
73.28 1.2918 12.7 (5,3,-5)
73.89 1.2826 15.5 (5,1,-4)
75.72 1.2562 1.4 (5,0,-3)
77.39 1.2331 5.8 (4,-2,-1)
78.52 1.2181 12.4 (4,0,-4)
80.25 1.1963 12.5 (3,-3,1)
83.02 1.1632 9.2 (6,2,-4)
84.20 1.1499 1.5 (6,3,-5)
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Energy Properties

Formation Energy/atom
-1.52422
eV/atom
Energy/atom
-20.01255
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.0126
eV/atom
Volume/atom
21.11
ų
c/a Ratio
1.0000

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
66.819
GPa
GVRH
24.035
GPa
Young's Modulus E
64.385
GPa
Poisson Ratio ν
0.339
Pugh Ratio K/G
2.780
Vickers Hardness Est.
0.884
GPa
Ductility
Brittle
Anisotropy
1.082
Lame λ
50.796
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
0.4071
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
23.087%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6080
smaller = more stable mixing
VEC
9.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-16.502
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.469
Family
S-rich Multi-Component
Matrix Element
S · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.0820
Homogeneous Poisson ν
0.3390
Debye Temperature
287.0
K
Sound Velocity
2,113.0
m/s
Homogeneity
0.3390

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-7962
Reference Citation

The crystal structure and related material properties of YbAgS2 were obtained from the Materials Project database (MP-ID: mp-7962, 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_YbAgS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.00911877
_cell_length_b   7.00911877
_cell_length_c   7.00911877
_cell_angle_alpha   135.13026952
_cell_angle_beta   135.13026952
_cell_angle_gamma   65.32785735
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbAgS2
_chemical_formula_sum   'Yb2 Ag2 S4'
_cell_volume   168.87951272
_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
  Yb  Yb0  1  0.75000000  0.25000000  0.50000000  1.0
  Yb  Yb1  1  0.00000000  0.00000000  0.00000000  1.0
  Ag  Ag2  1  0.50000000  0.50000000  0.00000000  1.0
  Ag  Ag3  1  0.25000000  0.75000000  0.50000000  1.0
  S  S4  1  0.77299030  0.77299030  0.00000000  1.0
  S  S5  1  0.52299030  0.02299030  0.50000000  1.0
  S  S6  1  0.22700970  0.22700970  0.00000000  1.0
  S  S7  1  0.97700970  0.47700970  0.50000000  1.0
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