Basic Information
Formula
KTiS2
MP-ID
mp-1018072
Elements
3
Sites
4
Density
2.9498
g/cm³
Volume
85.06
ų
Cell a
3.6501
Å
Cell b
3.6501
Å
Cell c
7.6671
Å
α Angle
76.23
°
β Angle
76.23
°
γ Angle
60.00
°
Space Group
R3m
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
hR
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 12.01 | 7.3718 | 42.9 | (0,0,1) |
| 24.15 | 3.6859 | 11.6 | (0,0,2) |
| 28.52 | 3.1293 | 6.7 | (1,1,1) |
| 28.52 | 3.1292 | 13.4 | (1,0,0) |
| 29.39 | 3.0393 | 13.1 | (1,1,0) |
| 29.39 | 3.0393 | 26.2 | (1,0,1) |
| 32.63 | 2.7442 | 20.4 | (1,1,2) |
| 34.89 | 2.5718 | 50.0 | (1,1,-1) |
| 34.89 | 2.5718 | 100.0 | (1,0,2) |
| 36.57 | 2.4573 | 6.5 | (0,0,3) |
| 40.36 | 2.2346 | 11.1 | (1,1,3) |
| 40.36 | 2.2346 | 22.2 | (1,0,-2) |
| 43.49 | 2.0809 | 5.8 | (1,1,-2) |
| 43.49 | 2.0809 | 11.6 | (1,0,3) |
| 49.46 | 1.8429 | 6.6 | (0,0,4) |
| 49.97 | 1.8250 | 39.1 | (2,1,1) |
| 49.97 | 1.8250 | 19.6 | (1,-1,0) |
| 50.36 | 1.8121 | 25.0 | (1,1,4) |
| 51.59 | 1.7716 | 3.2 | (2,1,0) |
| 51.59 | 1.7716 | 1.6 | (1,-1,1) |
| 54.06 | 1.6964 | 1.4 | (1,1,-3) |
| 54.06 | 1.6964 | 2.7 | (1,0,4) |
| 56.25 | 1.6355 | 3.9 | (2,1,-1) |
| 56.25 | 1.6355 | 1.9 | (1,-1,2) |
Energy Properties
Formation Energy/atom
-1.56695
eV/atom
Energy/atom
-5.89236
eV/atom
Energy above Hull
0.0672
eV/atom
Uncorrected Energy
-5.6409
eV/atom
Volume/atom
21.26
ų
c/a Ratio
2.1005
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.9988
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.011740
μB/ų
Elastic Properties
KVRH
51.499
GPa
GVRH
33.145
GPa
Young's Modulus E
81.871
GPa
Poisson Ratio ν
0.235
Pugh Ratio K/G
1.554
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.122
Lame λ
29.402
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
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
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018072
Reference Citation
The crystal structure and related material properties of KTiS2 were obtained from the Materials Project database (MP-ID: mp-1018072, 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 3.65006489
_cell_length_b 3.65006489
_cell_length_c 7.66707967
_cell_angle_alpha 76.22941519
_cell_angle_beta 76.22941519
_cell_angle_gamma 59.99998392
_symmetry_Int_Tables_number 1
_chemical_formula_structural KTiS2
_chemical_formula_sum 'K1 Ti1 S2'
_cell_volume 85.05581711
_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 0.18166900 0.18166900 0.45499300 1.0
Ti Ti1 1 0.01319900 0.01319900 0.96040300 1.0
S S2 1 0.61781200 0.61781200 0.14656400 1.0
S S3 1 0.40932100 0.40932100 0.77203700 1.0
