Ti2NiS4

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

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

Materials Project API

Basic Information

Formula

Ti2NiS4

MP-ID

mp-1025263

Elements

Sites

Density

4.1231

g/cm³

Volume

113.85

Å³

Cell a

3.4107

Cell b

5.8986

Cell c

6.6003

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

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
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

Å³

c/a Ratio

1.9352

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.1609

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.001410

μB/Å³

Elastic Properties

K_VRH

91.139

GPa

G_VRH

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

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.562

Family

S-rich Multi-Component

Matrix Element

S · 0.571

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.3770

Homogeneous Poisson ν

0.2550

Debye Temperature

469.9

Sound Velocity

3,999.5

m/s

Homogeneity

0.2550

Related Tasks

Related computation task IDs (5)

aaadmmhv aaaemibc aaaeuihs aaaeyvsi aaafwwro

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

3D Crystal Structure Rendering

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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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