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TaAgS3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-5821 · Space group: Cmcm (#63)

Basic Information

Formula
TaAgS3
MP-ID
mp-5821
Elements
3
Sites
10
Density
6.8708
g/cm³
Volume
186.10
ų
Cell a
3.3903
Å
Cell b
7.2481
Å
Cell c
7.7893
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
103.53
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic C
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
12.56 7.0471 36.8 (0,1,0)
16.97 5.2258 6.1 (0,1,1)
22.83 3.8947 3.2 (0,0,2)
25.28 3.5236 43.4 (0,2,0)
26.14 3.4087 100.0 (0,1,2)
27.05 3.2963 12.7 (1,-1,0)
29.42 3.0356 39.0 (1,-1,1)
32.57 2.7492 38.4 (1,-2,0)
34.32 2.6129 1.4 (0,2,2)
34.60 2.5925 59.9 (1,-2,1)
35.68 2.5161 9.1 (1,-1,2)
36.89 2.4363 7.9 (0,1,3)
40.09 2.2490 1.4 (0,3,1)
40.15 2.2460 14.6 (1,-2,2)
43.29 2.0902 3.8 (0,2,3)
43.33 2.0882 28.3 (1,-3,1)
44.42 2.0397 33.9 (1,-1,3)
45.07 2.0115 39.1 (0,3,2)
46.64 1.9473 15.3 (0,0,4)
48.04 1.8940 20.3 (1,-3,2)
48.21 1.8877 25.9 (1,-2,3)
51.90 1.7618 5.8 (0,4,0)
52.54 1.7419 1.3 (0,3,3)
52.89 1.7312 3.8 (1,-4,0)
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Energy Properties

Formation Energy/atom
-0.95554
eV/atom
Energy/atom
-6.37995
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.5874
eV/atom
Volume/atom
18.61
ų
c/a Ratio
-

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
82.882
GPa
GVRH
36.596
GPa
Young's Modulus E
95.702
GPa
Poisson Ratio ν
0.308
Pugh Ratio K/G
2.265
Vickers Hardness Est.
3.313
GPa
Ductility
Brittle
Anisotropy
3.358
Lame λ
58.485
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9503
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9005
J/mol·K
Ω Parameter
0.2674
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.183%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4450
smaller = more stable mixing
VEC
6.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-33.619
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.574
Family
S-rich Multi-Component
Matrix Element
S · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
3.3580
Homogeneous Poisson ν
0.3080
Debye Temperature
289.8
K
Sound Velocity
2,580.3
m/s
Homogeneity
0.3080

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-5821
Reference Citation

The crystal structure and related material properties of TaAgS3 were obtained from the Materials Project database (MP-ID: mp-5821, 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_TaAgS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.39027577
_cell_length_b   7.24814296
_cell_length_c   7.78929486
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   103.52514615
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAgS3
_chemical_formula_sum   'Ta2 Ag2 S6'
_cell_volume   186.09968232
_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
  Ta  Ta0  1  0.26270931  0.52541963  0.75000000  1.0
  Ta  Ta1  1  0.73729069  0.47458037  0.25000000  1.0
  Ag  Ag2  1  -0.00000000  -0.00000000  0.50000000  1.0
  Ag  Ag3  1  -0.00000000  -0.00000000  -0.00000000  1.0
  S  S4  1  0.67315422  0.34630744  0.92916361  1.0
  S  S5  1  0.32684578  0.65369256  0.07083639  1.0
  S  S6  1  0.32684578  0.65369256  0.42916361  1.0
  S  S7  1  0.67315422  0.34630744  0.57083639  1.0
  S  S8  1  0.89669095  0.79338189  0.75000000  1.0
  S  S9  1  0.10330905  0.20661811  0.25000000  1.0
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