KTiS2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1018051 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

KTiS2

MP-ID

mp-1018051

Elements

Sites

Density

2.9598

g/cm³

Volume

84.77

Å³

Cell a

3.6626

Cell b

3.6626

Cell c

7.5971

α Angle

76.05

β Angle

76.05

γ Angle

60.00

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
12.13	7.2969	20.3	(0,0,1)
24.40	3.6484	5.5	(0,0,2)
29.32	3.0465	3.5	(1,1,0)
32.63	2.7443	100.0	(1,0,-1)
34.93	2.5686	4.1	(1,1,-1)
36.96	2.4323	3.1	(0,0,3)
40.51	2.2269	8.5	(1,0,-2)
43.69	2.0719	28.6	(1,1,-2)
49.79	1.8313	29.7	(1,-1,0)
50.00	1.8242	3.3	(0,0,4)
50.67	1.8017	3.9	(1,0,-3)
50.67	1.8017	1.9	(1,1,4)
51.45	1.7762	1.6	(1,-1,1)
54.43	1.6857	1.7	(1,1,-3)
54.43	1.6857	3.3	(1,0,4)
56.20	1.6367	2.8	(2,1,-1)
60.81	1.5233	13.7	(2,2,0)
62.44	1.4873	1.3	(1,0,-4)
63.60	1.4630	1.0	(2,1,-2)
63.60	1.4630	2.1	(1,-1,3)
66.05	1.4144	1.2	(2,0,3)
66.69	1.4025	5.1	(1,1,-4)
68.37	1.3721	4.4	(2,0,-2)
68.37	1.3721	2.2	(2,2,4)

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Energy Properties

Formation Energy/atom

-1.57843

eV/atom

Energy/atom

-5.90384

eV/atom

Energy above Hull

0.0558

eV/atom

Uncorrected Energy

-5.6523

eV/atom

Volume/atom

21.19

Å³

c/a Ratio

2.0743

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9988

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011780

μB/Å³

Elastic Properties

K_VRH

51.441

GPa

G_VRH

33.931

GPa

Young's Modulus E

83.446

GPa

Poisson Ratio ν

0.230

Pugh Ratio K/G

1.516

Vickers Hardness Est.

6.660

GPa

Ductility

Ductile

Anisotropy

0.694

Lame λ

28.820

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

0.2152

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

33.378%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7448

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.678

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.431

Family

S-rich Multi-Component

Matrix Element

S · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.6940

Homogeneous Poisson ν

0.2300

Debye Temperature

445.7

Sound Velocity

3,750.1

m/s

Homogeneity

0.2300

Related Tasks

Related computation task IDs (5)

aaadmtjr aaaeutae aaafaoef aaafawld aaafssiz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018051

Reference Citation

The crystal structure and related material properties of KTiS2 were obtained from the Materials Project database (MP-ID: mp-1018051, 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

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_KTiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.66255580
_cell_length_b   3.66255580
_cell_length_c   7.59708807
_cell_angle_alpha   76.05148933
_cell_angle_beta   76.05148933
_cell_angle_gamma   60.00000359
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTiS2
_chemical_formula_sum   'K1 Ti1 S2'
_cell_volume   84.76874733
_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
  K  K0  1  0.50000000  0.50000000  0.50000000  1.0
  Ti  Ti1  1  0.00000000  0.00000000  0.00000000  1.0
  S  S2  1  0.72947400  0.72947400  0.81157800  1.0
  S  S3  1  0.27052600  0.27052600  0.18842200  1.0

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