KSnS2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-7794 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

KSnS2

MP-ID

mp-7794

Elements

Sites

Density

3.5138

g/cm³

Volume

104.88

Å³

Cell a

7.9002

Cell b

7.9002

Cell c

7.9002

α Angle

29.36

β Angle

29.36

γ Angle

29.36

Space Group

R3m

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

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
11.71	7.5544	79.9	(1,1,1)
23.55	3.7772	18.5	(2,2,2)
26.00	3.4276	33.9	(1,0,0)
26.89	3.3157	58.0	(1,1,0)
30.22	2.9576	3.2	(1,1,2)
30.22	2.9576	6.3	(2,1,1)
32.51	2.7540	100.0	(2,2,1)
38.02	2.3664	13.3	(2,2,3)
38.02	2.3664	26.6	(3,2,2)
41.15	2.1938	17.9	(3,3,2)
45.30	2.0020	44.3	(1,0,-1)
46.95	1.9352	11.3	(2,1,0)
46.95	1.9352	5.7	(2,0,1)
47.95	1.8971	21.8	(4,3,3)
48.18	1.8886	8.2	(4,4,4)
51.60	1.7712	5.8	(4,4,3)
51.68	1.7689	14.7	(3,2,1)
52.97	1.7287	5.3	(1,1,-1)
53.47	1.7138	2.9	(0,0,2)
53.47	1.7138	5.9	(2,0,0)
55.42	1.6579	2.1	(2,2,0)
56.86	1.6193	6.4	(1,1,3)
56.86	1.6193	12.8	(3,1,1)
59.33	1.5576	10.2	(5,4,4)

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Energy Properties

Formation Energy/atom

-0.93735

eV/atom

Energy/atom

-4.29128

eV/atom

Energy above Hull

0.1083

eV/atom

Uncorrected Energy

-4.0398

eV/atom

Volume/atom

26.22

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0068

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000060

μB/Å³

Elastic Properties

Elastic data not available

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

0.1521

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

33.223%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7187

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.996

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.396

Family

S-rich Multi-Component

Matrix Element

S · 0.500

Related Tasks

Related computation task IDs (5)

aaadmszi aaadyfbv aaaeulqr aaaexvie aaafbvww

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-7794

Reference Citation

The crystal structure and related material properties of KSnS2 were obtained from the Materials Project database (MP-ID: mp-7794, 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_KSnS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.90015862
_cell_length_b   7.90015862
_cell_length_c   7.90015888
_cell_angle_alpha   29.35857017
_cell_angle_beta   29.35857017
_cell_angle_gamma   29.35856834
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSnS2
_chemical_formula_sum   'K1 Sn1 S2'
_cell_volume   104.88239000
_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
  K  K0  1  0.83452700  0.83452700  0.83452700  1.0
  Sn  Sn1  1  0.00199300  0.00199300  0.00199300  1.0
  S  S2  1  0.60127400  0.60127400  0.60127400  1.0
  S  S3  1  0.40220500  0.40220500  0.40220500  1.0

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