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Ti6AgS12

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-675920 · Space group: C2/m (#12)

Basic Information

Formula
Ti6AgS12
MP-ID
mp-675920
Elements
3
Sites
19
Density
3.3696
g/cm³
Volume
384.31
ų
Cell a
8.6416
Å
Cell b
8.6416
Å
Cell c
5.9438
Å
α Angle
70.02
°
β Angle
70.02
°
γ Angle
73.06
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic 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
11.11 7.9612 55.0 (1,0,0)
14.09 6.2851 100.0 (1,1,0)
16.48 5.3798 11.8 (0,0,1)
16.52 5.3669 12.8 (1,1,1)
17.23 5.1465 22.4 (1,0,1)
17.24 5.1438 11.3 (1,-1,0)
22.30 3.9871 13.3 (1,0,-1)
22.33 3.9806 13.2 (2,0,0)
22.36 3.9767 13.2 (2,1,1)
22.92 3.8805 14.6 (2,1,0)
23.94 3.7178 11.0 (1,-1,1)
23.96 3.7136 9.9 (2,0,1)
25.98 3.4296 5.1 (1,1,-1)
26.06 3.4197 4.9 (2,2,1)
26.95 3.3083 8.1 (2,-1,0)
30.07 2.9719 9.8 (1,1,2)
30.09 2.9703 18.6 (2,-1,1)
31.35 2.8535 7.1 (2,0,-1)
31.41 2.8478 7.0 (3,1,1)
32.13 2.7860 5.6 (1,0,2)
32.17 2.7824 3.8 (2,1,2)
33.31 2.6899 7.5 (0,0,2)
33.34 2.6871 85.2 (2,-1,-1)
33.37 2.6853 4.8 (2,1,-1)
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Energy Properties

Formation Energy/atom
-1.52911
eV/atom
Energy/atom
-6.78515
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-11.6823
eV/atom
Volume/atom
20.23
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

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.632
Element Family
Metalloid-Nonmetal
Solute Fraction
0.368
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8092
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.7277
J/mol·K
Ω Parameter
0.1156
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.662%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4820
smaller = more stable mixing
VEC
5.632
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-53.736
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7366
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.632
Family
S-rich Multi-Component
Matrix Element
S · 0.632

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-675920
Reference Citation

The crystal structure and related material properties of Ti6AgS12 were obtained from the Materials Project database (MP-ID: mp-675920, 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_Ti6AgS12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.64163934
_cell_length_b   8.64163934
_cell_length_c   5.94378770
_cell_angle_alpha   70.02206010
_cell_angle_beta   70.02206010
_cell_angle_gamma   73.05848690
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti6AgS12
_chemical_formula_sum   'Ti6 Ag1 S12'
_cell_volume   384.31466628
_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
  Ti  Ti0  1  0.91811715  0.58493206  0.25334556  1.0
  Ti  Ti1  1  0.75625251  0.75625251  0.74711002  1.0
  Ti  Ti2  1  0.58493206  0.91811715  0.25334556  1.0
  Ti  Ti3  1  0.41506794  0.08188285  0.74665444  1.0
  Ti  Ti4  1  0.24374749  0.24374749  0.25288998  1.0
  Ti  Ti5  1  0.08188285  0.41506794  0.74665444  1.0
  Ag  Ag6  1  0.50000000  0.50000000  -0.00000000  1.0
  S  S7  1  0.96837399  0.30380161  0.52947758  1.0
  S  S8  1  0.80690590  0.47144644  0.02932585  1.0
  S  S9  1  0.63891446  0.63891446  0.52521447  1.0
  S  S10  1  0.86379939  0.86379939  0.97315742  1.0
  S  S11  1  0.69619839  0.03162601  0.47052242  1.0
  S  S12  1  0.47144644  0.80690590  0.02932585  1.0
  S  S13  1  0.30380161  0.96837399  0.52947758  1.0
  S  S14  1  0.52855356  0.19309410  0.97067415  1.0
  S  S15  1  0.13620061  0.13620061  0.02684258  1.0
  S  S16  1  0.36108554  0.36108554  0.47478553  1.0
  S  S17  1  0.19309410  0.52855356  0.97067415  1.0
  S  S18  1  0.03162601  0.69619839  0.47052242  1.0
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