Na3(TiS2)10

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-675056 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Na3(TiS2)10

MP-ID

mp-675056

Elements

Sites

Density

3.0002

g/cm³

Volume

658.06

Å³

Cell a

9.0802

Cell b

9.0802

Cell c

13.0379

α Angle

87.18

β Angle

87.18

γ Angle

141.74

Space Group

Point Group

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
6.86	12.8898	7.4	(0,0,1)
13.74	6.4449	100.0	(0,0,2)
20.67	4.2966	3.3	(0,0,3)
30.39	2.9417	2.2	(1,1,0)
30.43	2.9378	5.1	(3,-2,1)
32.21	2.7788	14.9	(1,1,-1)
32.27	2.7739	32.1	(3,-2,2)
35.39	2.5360	27.9	(1,1,-2)
35.47	2.5311	53.1	(3,-2,3)
39.65	2.2733	8.8	(1,1,-3)
39.73	2.2689	16.9	(3,-2,4)
43.00	2.1037	20.3	(3,-2,-4)
43.04	2.1017	10.7	(1,1,5)
44.73	2.0263	6.9	(1,1,-4)
44.81	2.0225	14.1	(3,-2,5)
49.50	1.8414	3.5	(0,0,7)
53.35	1.7174	26.5	(4,-1,1)
53.40	1.7158	13.1	(5,-5,0)
54.63	1.6801	18.0	(3,-2,-6)
54.69	1.6784	8.7	(1,1,7)
55.34	1.6601	4.2	(4,-1,-1)
55.39	1.6588	4.1	(4,-1,3)
55.42	1.6580	4.2	(5,-5,2)
57.17	1.6112	2.0	(0,0,8)

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Energy Properties

Formation Energy/atom

-1.63707

eV/atom

Energy/atom

-6.65914

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.6523

eV/atom

Volume/atom

19.94

Å³

c/a Ratio

1.4359

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.606

Element Family

Metalloid-Nonmetal

Solute Fraction

0.394

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8833

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.3436

J/mol·K

Ω Parameter

0.0853

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.502%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5991

smaller = more stable mixing

VEC

4.939

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-73.772

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8040

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.580

Family

S-rich Multi-Component

Matrix Element

S · 0.606

Related Tasks

Related computation task IDs (2)

aaacbxyj aaaganth

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-675056

Reference Citation

The crystal structure and related material properties of Na3(TiS2)10 were obtained from the Materials Project database (MP-ID: mp-675056, 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…

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Raw CIF Data

# generated using pymatgen
data_Na3(TiS2)10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.08019762
_cell_length_b   9.08019762
_cell_length_c   13.03789869
_cell_angle_alpha   87.17728714
_cell_angle_beta   87.17728714
_cell_angle_gamma   141.74259724
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3(TiS2)10
_chemical_formula_sum   'Na3 Ti10 S20'
_cell_volume   658.06013182
_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  0.28057293  0.28057293  0.99895685  1.0
  Na  Na1  1  0.11111972  0.73077384  0.00171212  1.0
  Na  Na2  1  0.73077384  0.11111972  0.00171212  1.0
  Ti  Ti3  1  0.57572448  0.77417885  0.27291401  1.0
  Ti  Ti4  1  0.17877139  0.17877139  0.27513275  1.0
  Ti  Ti5  1  0.02314735  0.02314735  0.72747020  1.0
  Ti  Ti6  1  0.77417885  0.57572448  0.27291401  1.0
  Ti  Ti7  1  0.62551484  0.42698434  0.72763010  1.0
  Ti  Ti8  1  0.37441806  0.97386463  0.27316748  1.0
  Ti  Ti9  1  0.22538031  0.82462904  0.72621209  1.0
  Ti  Ti10  1  0.97386463  0.37441806  0.27316748  1.0
  Ti  Ti11  1  0.82462904  0.22538031  0.72621209  1.0
  Ti  Ti12  1  0.42698434  0.62551484  0.72763010  1.0
  S  S13  1  0.94806351  0.14653191  0.16082601  1.0
  S  S14  1  0.79344639  0.99354523  0.62028607  1.0
  S  S15  1  0.54765777  0.54765777  0.16100829  1.0
  S  S16  1  0.39299273  0.39299273  0.62054205  1.0
  S  S17  1  0.14653191  0.94806351  0.16082601  1.0
  S  S18  1  0.99354523  0.79344639  0.62028607  1.0
  S  S19  1  0.74375634  0.34373386  0.15934194  1.0
  S  S20  1  0.80651651  0.80651651  0.38057081  1.0
  S  S21  1  0.59364439  0.19407053  0.62018114  1.0
  S  S22  1  0.65728698  0.65728698  0.84006428  1.0
  S  S23  1  0.34373386  0.74375634  0.15934194  1.0
  S  S24  1  0.40772148  0.20672673  0.38060565  1.0
  S  S25  1  0.19407053  0.59364439  0.62018114  1.0
  S  S26  1  0.25490697  0.05507917  0.84001148  1.0
  S  S27  1  0.00690076  0.60707184  0.37969135  1.0
  S  S28  1  0.85294181  0.45232131  0.84054943  1.0
  S  S29  1  0.60707184  0.00690076  0.37969135  1.0
  S  S30  1  0.45232131  0.85294181  0.84054943  1.0
  S  S31  1  0.20672673  0.40772148  0.38060565  1.0
  S  S32  1  0.05507917  0.25490697  0.84001148  1.0

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