NaTiS2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-7942 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

NaTiS2

MP-ID

mp-7942

Elements

Sites

Density

3.0603

g/cm³

Volume

73.25

Å³

Cell a

6.8945

Cell b

6.8945

Cell c

6.8945

α Angle

30.15

β Angle

30.15

γ Angle

30.15

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

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
13.46	6.5763	93.6	(1,1,1)
27.12	3.2881	1.4	(2,2,2)
29.11	3.0680	5.5	(1,0,0)
29.11	3.0680	2.7	(0,1,0)
34.12	2.6281	100.0	(1,1,2)
34.12	2.6281	100.0	(2,1,1)
34.12	2.6281	100.0	(1,2,1)
41.18	2.1921	1.2	(3,3,3)
43.35	2.0871	8.5	(2,2,3)
43.35	2.0871	8.5	(3,2,2)
43.35	2.0871	8.5	(2,3,2)
47.05	1.9313	63.9	(3,2,3)
47.05	1.9313	32.0	(3,3,2)
50.93	1.7931	29.8	(1,0,-1)
50.93	1.7931	59.6	(1,-1,0)
52.93	1.7300	2.0	(0,1,2)
52.93	1.7300	7.9	(2,1,0)
52.93	1.7300	2.0	(1,2,0)
55.93	1.6441	14.3	(4,4,4)
59.52	1.5532	9.8	(4,3,4)
59.52	1.5532	4.9	(4,4,3)
62.73	1.4812	14.3	(0,2,2)
62.73	1.4812	28.7	(2,2,0)
69.06	1.3601	1.9	(1,3,3)

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Energy Properties

Formation Energy/atom

-1.59159

eV/atom

Energy/atom

-5.96960

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-9.7230

eV/atom

Volume/atom

18.31

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0016

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.013670

μB/Å³

Elastic Properties

K_VRH

50.050

GPa

G_VRH

34.134

GPa

Young's Modulus E

83.435

GPa

Poisson Ratio ν

0.222

Pugh Ratio K/G

1.466

Vickers Hardness Est.

7.080

GPa

Ductility

Ductile

Anisotropy

0.779

Lame λ

27.294

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

0.0697

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

25.688%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7062

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-95.788

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.469

Family

S-rich Multi-Component

Matrix Element

S · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.7790

Homogeneous Poisson ν

0.2220

Debye Temperature

417.4

Sound Velocity

3,696.0

m/s

Homogeneity

0.2220

Related Tasks

Related computation task IDs (5)

aaadmlou aaadsxjo aaaeltga aaaeurkn aaafjjvl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-7942

Reference Citation

The crystal structure and related material properties of NaTiS2 were obtained from the Materials Project database (MP-ID: mp-7942, 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_NaTiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.89453011
_cell_length_b   6.89452959
_cell_length_c   6.89453118
_cell_angle_alpha   30.14919253
_cell_angle_beta   30.14919856
_cell_angle_gamma   30.14919638
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTiS2
_chemical_formula_sum   'Na1 Ti1 S2'
_cell_volume   73.24583388
_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
  Na  Na0  1  0.50000000  0.50000000  0.50000000  1.0
  Ti  Ti1  1  0.00000000  -0.00000000  -0.00000000  1.0
  S  S2  1  0.73757606  0.73757606  0.73757606  1.0
  S  S3  1  0.26242394  0.26242394  0.26242394  1.0

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