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Ti2NiS4

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1025263 · Space group: C2/m (#12)

Basic Information

Formula
Ti2NiS4
MP-ID
mp-1025263
Elements
3
Sites
7
Density
4.1231
g/cm³
Volume
113.85
ų
Cell a
3.4107
Å
Cell b
5.8986
Å
Cell c
6.6003
Å
α Angle
116.43
°
β Angle
104.97
°
γ Angle
90.00
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
15.66 5.6591 11.0 (0,0,1)
16.94 5.2352 40.8 (0,1,0)
16.96 5.2265 54.2 (0,1,-1)
27.31 3.2656 28.8 (1,0,-1)
28.05 3.1812 18.4 (0,1,1)
28.10 3.1753 19.0 (0,1,-2)
30.27 2.9526 50.0 (1,1,-1)
30.31 2.9493 24.1 (0,2,-1)
31.62 2.8295 1.7 (0,0,2)
34.24 2.6188 85.7 (1,-1,-1)
34.26 2.6176 13.8 (0,2,0)
34.27 2.6166 27.6 (1,1,-2)
34.32 2.6132 42.7 (0,2,-2)
35.48 2.5300 24.4 (1,0,-2)
41.23 2.1894 4.6 (1,-2,0)
41.26 2.1881 10.7 (1,2,-2)
42.76 2.1148 1.4 (0,1,2)
42.82 2.1119 2.9 (0,1,-3)
44.32 2.0440 85.4 (1,-1,-2)
44.32 2.0439 49.5 (0,2,1)
44.36 2.0419 100.0 (1,1,-3)
44.41 2.0397 43.8 (0,2,-3)
46.88 1.9379 2.8 (0,3,-1)
46.92 1.9365 3.4 (0,3,-2)
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Energy Properties

Formation Energy/atom
-1.43052
eV/atom
Energy/atom
-6.87633
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-11.3098
eV/atom
Volume/atom
16.26
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.1609
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.001410
μB/ų

Elastic Properties

KVRH
91.139
GPa
GVRH
53.452
GPa
Young's Modulus E
134.133
GPa
Poisson Ratio ν
0.255
Pugh Ratio K/G
1.705
Vickers Hardness Est.
7.984
GPa
Ductility
Ductile
Anisotropy
0.377
Lame λ
55.504
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9557
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9457
J/mol·K
Ω Parameter
0.1463
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.303%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4678
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-55.580
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8699
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.562
Family
S-rich Multi-Component
Matrix Element
S · 0.571

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.3770
Homogeneous Poisson ν
0.2550
Debye Temperature
469.9
K
Sound Velocity
3,999.5
m/s
Homogeneity
0.2550

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1025263
Reference Citation

The crystal structure and related material properties of Ti2NiS4 were obtained from the Materials Project database (MP-ID: mp-1025263, 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_Ti2NiS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.41065457
_cell_length_b   5.89862019
_cell_length_c   6.60026394
_cell_angle_alpha   116.42962826
_cell_angle_beta   104.97351930
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2NiS4
_chemical_formula_sum   'Ti2 Ni1 S4'
_cell_volume   113.84969507
_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
  Ti  Ti0  1  0.25703087  0.26366107  0.51406173  1.0
  Ti  Ti1  1  0.74297052  0.73633854  0.48594104  1.0
  Ni  Ni2  1  -0.00000064  0.00000335  -0.00000128  1.0
  S  S3  1  0.12006607  0.44770747  0.24013414  1.0
  S  S4  1  0.87993128  0.55227107  0.75985957  1.0
  S  S5  1  0.37589223  0.03814071  0.75178346  1.0
  S  S6  1  0.62410967  0.96187679  0.24822034  1.0
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