KZrS2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1002123 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

KZrS2

MP-ID

mp-1002123

Elements

Sites

Density

3.5884

g/cm³

Volume

89.98

Å³

Cell a

3.7432

Cell b

3.7432

Cell c

7.7240

α Angle

75.98

β Angle

75.98

γ Angle

60.00

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
11.93	7.4154	72.8	(0,0,1)
24.00	3.7077	16.8	(0,0,2)
27.81	3.2079	3.8	(0,1,0)
27.81	3.2079	7.6	(1,1,1)
28.68	3.1123	8.1	(0,1,1)
28.68	3.1123	16.1	(1,1,0)
31.96	2.8007	50.0	(0,1,-1)
31.96	2.8007	100.0	(1,1,2)
39.72	2.2694	6.4	(0,1,-2)
39.72	2.2694	6.4	(1,1,3)
39.72	2.2694	6.4	(1,0,-2)
42.85	2.1106	35.6	(0,1,3)
42.85	2.1106	17.8	(1,0,3)
48.65	1.8716	14.8	(1,2,1)
48.65	1.8716	14.8	(1,-1,0)
48.65	1.8716	14.8	(2,1,1)
49.15	1.8539	9.0	(0,0,4)
49.71	1.8343	3.5	(0,1,-3)
49.71	1.8343	7.1	(1,1,4)
50.28	1.8147	1.9	(1,2,0)
50.28	1.8147	3.8	(1,2,2)
50.28	1.8147	1.9	(1,-1,-1)
50.28	1.8147	3.8	(2,1,0)
53.40	1.7159	10.8	(1,0,4)

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Energy Properties

Formation Energy/atom

-1.73914

eV/atom

Energy/atom

-6.22760

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.9551

eV/atom

Volume/atom

22.50

Å³

c/a Ratio

2.0635

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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 · 0.500

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

0.1596

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

33.035%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7738

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-43.878

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.469

Family

S-rich Multi-Component

Matrix Element

S · 0.500

Related Tasks

Related computation task IDs (5)

aaacirqo aaadszgu aaaehirl aaaeusbk aaafxhht

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1002123

Reference Citation

The crystal structure and related material properties of KZrS2 were obtained from the Materials Project database (MP-ID: mp-1002123, 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_KZrS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.74322960
_cell_length_b   3.74323138
_cell_length_c   7.72395024
_cell_angle_alpha   75.97689571
_cell_angle_beta   75.97689314
_cell_angle_gamma   60.00000281
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZrS2
_chemical_formula_sum   'K1 Zr1 S2'
_cell_volume   89.98310496
_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  0.50000000  0.50000000  0.50000000  1.0
  Zr  Zr1  1  -0.00000000  -0.00000000  0.00000000  1.0
  S  S2  1  0.73394235  0.73394235  0.79817094  1.0
  S  S3  1  0.26605765  0.26605765  0.20182906  1.0

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