LiTiS2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-9615 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

LiTiS2

MP-ID

mp-9615

Elements

Sites

Density

3.1241

g/cm³

Volume

63.22

Å³

Cell a

3.4383

Cell b

3.4383

Cell c

6.1749

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
14.34	6.1749	67.6	(0,0,0,1)
30.01	2.9777	1.7	(1,0,-1,0)
30.01	2.9777	3.4	(1,-1,0,0)
33.41	2.6821	100.0	(1,0,-1,1)
42.16	2.1433	74.8	(1,0,-1,2)
43.99	2.0583	1.1	(0,0,0,3)
53.29	1.7192	22.3	(2,-1,-1,0)
53.29	1.7192	11.2	(1,-2,1,0)
54.17	1.6932	8.3	(1,0,-1,3)
54.17	1.6932	16.6	(1,-1,0,3)
55.48	1.6562	6.3	(2,-1,-1,1)
55.48	1.6562	3.1	(1,-2,1,1)
59.92	1.5437	7.2	(0,0,0,4)
64.37	1.4474	4.1	(2,0,-2,1)
64.37	1.4474	8.2	(2,-2,0,1)
68.46	1.3705	1.7	(1,0,-1,4)
70.18	1.3411	4.8	(2,0,-2,2)
70.18	1.3411	9.7	(2,-2,0,2)
77.25	1.2350	1.1	(0,0,0,5)
79.44	1.2063	5.2	(2,0,-2,3)
79.44	1.2063	2.6	(2,-2,0,3)
84.32	1.1486	16.0	(2,-1,-1,4)
85.03	1.1408	4.3	(1,0,-1,5)
88.26	1.1072	5.3	(3,-1,-2,1)

Get direct link

Energy Properties

Formation Energy/atom

-1.67713

eV/atom

Energy/atom

-6.19693

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-9.4655

eV/atom

Volume/atom

15.80

Å³

c/a Ratio

1.7959

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0006

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

65.258

GPa

G_VRH

48.553

GPa

Young's Modulus E

116.713

GPa

Poisson Ratio ν

0.202

Pugh Ratio K/G

1.344

Vickers Hardness Est.

10.716

GPa

Ductility

Ductile

Anisotropy

0.172

Lame λ

32.889

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

0.0711

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.469%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6891

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-96.345

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.509

Family

S-rich Multi-Component

Matrix Element

S · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1720

Homogeneous Poisson ν

0.2020

Debye Temperature

516.3

Sound Velocity

4,353.1

m/s

Homogeneity

0.2020

Related Tasks

Related computation task IDs (3)

aaacfoyo aaaeikxb aaafappd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9615

Reference Citation

The crystal structure and related material properties of LiTiS2 were obtained from the Materials Project database (MP-ID: mp-9615, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_LiTiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.43830024
_cell_length_b   3.43829981
_cell_length_c   6.17490758
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999417
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTiS2
_chemical_formula_sum   'Li1 Ti1 S2'
_cell_volume   63.21915108
_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
  Li  Li0  1  -0.00000000  -0.00000000  0.50000000  1.0
  Ti  Ti1  1  -0.00000000  -0.00000000  0.00000000  1.0
  S  S2  1  0.66666700  0.33333300  0.76293145  1.0
  S  S3  1  0.33333300  0.66666700  0.23706855  1.0

Get direct link