SrTiS3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1080529 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

SrTiS3

MP-ID

mp-1080529

Elements

Sites

Density

3.4855

g/cm³

Volume

220.76

Å³

Cell a

6.6224

Cell b

6.6224

Cell c

5.8124

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
15.45	5.7352	6.8	(1,0,-1,0)
21.77	4.0824	25.0	(1,0,-1,1)
26.93	3.3112	39.5	(2,-1,-1,0)
30.77	2.9062	17.8	(0,0,0,2)
31.19	2.8676	5.6	(2,0,-2,0)
34.60	2.5924	23.3	(1,0,-1,2)
34.89	2.5716	100.0	(2,0,-2,1)
41.67	2.1677	1.2	(3,-1,-2,0)
44.38	2.0412	36.5	(2,0,-2,2)
44.61	2.0310	10.0	(3,-1,-2,1)
47.56	1.9117	8.3	(3,0,-3,0)
49.67	1.8356	3.2	(1,0,-1,3)
52.68	1.7376	11.3	(3,-1,-2,2)
55.50	1.6556	24.9	(4,-2,-2,0)
57.40	1.6054	21.6	(2,0,-2,3)
60.33	1.5342	3.7	(4,-1,-3,1)
64.08	1.4531	5.3	(0,0,0,4)
64.51	1.4446	3.4	(3,-1,-2,3)
64.81	1.4385	11.3	(4,-2,-2,2)
67.08	1.3953	2.1	(3,1,-4,2)
67.08	1.3953	4.1	(4,-1,-3,2)
67.26	1.3921	13.3	(4,0,-4,1)
70.81	1.3306	4.9	(2,-1,-1,4)
73.68	1.2858	7.5	(4,0,-4,2)

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Energy Properties

Formation Energy/atom

-1.83932

eV/atom

Energy/atom

-6.23934

eV/atom

Energy above Hull

0.0824

eV/atom

Uncorrected Energy

-5.9375

eV/atom

Volume/atom

22.08

Å³

c/a Ratio

0.8777

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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 · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.2230

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

29.260%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6801

smaller = more stable mixing

VEC

4.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.451

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.479

Family

S-rich Multi-Component

Matrix Element

S · 0.600

Related Tasks

Related computation task IDs (5)

aaadmxzy aaadsynn aaadxrct aaaeriff aaafinfc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1080529

Reference Citation

The crystal structure and related material properties of SrTiS3 were obtained from the Materials Project database (MP-ID: mp-1080529, 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_SrTiS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.62238779
_cell_length_b   6.62238779
_cell_length_c   5.81236800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999791
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTiS3
_chemical_formula_sum   'Sr2 Ti2 S6'
_cell_volume   220.75622592
_cell_formula_units_Z   2
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
  Sr  Sr0  1  0.33333300  0.66666700  0.75000000  1.0
  Sr  Sr1  1  0.66666700  0.33333300  0.25000000  1.0
  Ti  Ti2  1  0.00000000  0.00000000  0.50000000  1.0
  Ti  Ti3  1  0.00000000  0.00000000  0.00000000  1.0
  S  S4  1  0.16966700  0.83033300  0.25000000  1.0
  S  S5  1  0.16966700  0.33933300  0.25000000  1.0
  S  S6  1  0.66066700  0.83033300  0.25000000  1.0
  S  S7  1  0.83033300  0.16966700  0.75000000  1.0
  S  S8  1  0.83033300  0.66066700  0.75000000  1.0
  S  S9  1  0.33933300  0.16966700  0.75000000  1.0

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