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NaTiS2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-752947 · Space group: P-3m1 (#164)

Basic Information

Formula
NaTiS2
MP-ID
mp-752947
Elements
3
Sites
4
Density
3.0431
g/cm³
Volume
73.66
ų
Cell a
3.5575
Å
Cell b
3.5575
Å
Cell c
6.7208
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
60.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal P
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
13.17 6.7208 89.5 (0,0,0,1)
26.53 3.3604 1.4 (0,0,0,2)
28.98 3.0809 11.2 (1,1,-2,0)
28.98 3.0808 22.3 (1,0,-1,0)
31.96 2.8007 29.1 (1,1,-2,1)
31.96 2.8006 9.8 (1,1,-2,-1)
31.96 2.8006 19.5 (1,0,-1,1)
31.96 2.8005 58.2 (1,0,-1,-1)
39.69 2.2710 50.0 (1,1,-2,2)
39.69 2.2709 34.0 (1,0,-1,2)
39.69 2.2709 17.0 (1,1,-2,-2)
39.69 2.2708 100.0 (1,0,-1,-2)
40.26 2.2403 1.3 (0,0,0,3)
50.36 1.8119 21.3 (1,0,-1,3)
50.36 1.8119 10.7 (1,1,-2,-3)
51.37 1.7787 50.8 (2,1,-3,0)
51.37 1.7787 25.4 (1,-1,0,0)
53.27 1.7195 3.5 (2,1,-3,1)
53.27 1.7195 3.5 (2,1,-3,-1)
53.28 1.7195 3.5 (1,-1,0,1)
54.62 1.6802 13.0 (0,0,0,4)
60.06 1.5405 1.3 (2,2,-4,0)
60.06 1.5404 2.5 (2,0,-2,0)
61.78 1.5015 1.2 (2,2,-4,1)
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Energy Properties

Formation Energy/atom
-1.57767
eV/atom
Energy/atom
-5.95568
eV/atom
Energy above Hull
0.0139
eV/atom
Uncorrected Energy
-9.7091
eV/atom
Volume/atom
18.41
ų
c/a Ratio
1.8892

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.0038
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.013630
μB/ų

Elastic Properties

KVRH
53.161
GPa
GVRH
36.796
GPa
Young's Modulus E
89.694
GPa
Poisson Ratio ν
0.219
Pugh Ratio K/G
1.445
Vickers Hardness Est.
7.717
GPa
Ductility
Ductile
Anisotropy
0.145
Lame λ
28.630
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
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.459
Family
S-rich Multi-Component
Matrix Element
S · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1450
Homogeneous Poisson ν
0.2190
Debye Temperature
433.6
K
Sound Velocity
3,846.7
m/s
Homogeneity
0.2190

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-752947
Reference Citation

The crystal structure and related material properties of NaTiS2 were obtained from the Materials Project database (MP-ID: mp-752947, 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_NaTiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.55745685
_cell_length_b   3.55745685
_cell_length_c   6.72081712
_cell_angle_alpha   89.99768640
_cell_angle_beta   89.99768640
_cell_angle_gamma   59.99722254
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTiS2
_chemical_formula_sum   'Na1 Ti1 S2'
_cell_volume   73.65798522
_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  0.99999732  0.00000268  0.50000000  1.0
  Ti  Ti1  1  0.99999646  0.00000354  -0.00000000  1.0
  S  S2  1  0.66666959  0.66667536  0.78894246  1.0
  S  S3  1  0.33332464  0.33333041  0.21105754  1.0
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