K3MoS4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3292663 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

K3MoS4

MP-ID

mp-3292663

Elements

Sites

Density

2.4603

g/cm³

Volume

921.93

Å³

Cell a

9.2512

Cell b

9.4431

Cell c

10.5533

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

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
12.58	7.0371	3.5	(0,1,1)
13.40	6.6084	1.1	(1,1,0)
15.82	5.6009	100.0	(1,1,1)
16.80	5.2766	24.0	(0,0,2)
18.79	4.7215	15.0	(0,2,0)
19.19	4.6256	6.6	(2,0,0)
20.97	4.2365	11.9	(2,0,1)
21.39	4.1540	2.4	(2,1,0)
21.55	4.1234	4.7	(1,1,2)
23.01	3.8653	4.2	(2,1,1)
25.31	3.5186	31.4	(0,2,2)
25.61	3.4783	26.8	(2,0,2)
26.98	3.3042	30.1	(2,2,0)
27.05	3.2965	2.0	(0,1,3)
27.11	3.2887	18.0	(1,2,2)
27.32	3.2639	5.6	(2,1,2)
28.30	3.1533	2.9	(2,2,1)
29.62	3.0164	19.5	(0,3,1)
29.99	2.9799	5.3	(1,3,0)
30.49	2.9314	7.0	(3,1,0)
31.19	2.8678	27.3	(1,3,1)
31.68	2.8245	24.1	(3,1,1)
31.96	2.8000	41.2	(2,0,3)
33.20	2.6983	4.8	(1,2,3)

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Energy Properties

Formation Energy/atom

-1.17832

eV/atom

Energy/atom

-10.71119

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.7112

eV/atom

Volume/atom

28.81

Å³

c/a Ratio

1.1407

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0016

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004340

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

0.9743

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1005

J/mol·K

Ω Parameter

3.7226

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.912%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8222

smaller = more stable mixing

VEC

4.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.485

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8869

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.470

Family

S-rich Multi-Component

Matrix Element

S · 0.500

Related Tasks

Related computation task IDs (1)

aaahfiux

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292663

Reference Citation

The crystal structure and related material properties of K3MoS4 were obtained from the Materials Project database (MP-ID: mp-3292663, 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_K3MoS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.25119822
_cell_length_b   9.44307387
_cell_length_c   10.55325318
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K3MoS4
_chemical_formula_sum   'K12 Mo4 S16'
_cell_volume   921.92953993
_cell_formula_units_Z   4
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  0.94358308  0.70826219  0.00713154  1.0
  K  K1  1  0.05641692  0.29173781  0.50713154  1.0
  K  K2  1  0.55641692  0.20826219  0.50713154  1.0
  K  K3  1  0.44358308  0.79173781  0.00713154  1.0
  K  K4  1  0.94272106  0.70935290  0.41944685  1.0
  K  K5  1  0.05727894  0.29064710  0.91944685  1.0
  K  K6  1  0.55727894  0.20935290  0.91944685  1.0
  K  K7  1  0.44272106  0.79064710  0.41944685  1.0
  K  K8  1  0.63560567  0.42423226  0.21368199  1.0
  K  K9  1  0.36439433  0.57576774  0.71368199  1.0
  K  K10  1  0.86439433  0.92423226  0.71368199  1.0
  K  K11  1  0.13560567  0.07576774  0.21368199  1.0
  Mo  Mo12  1  0.71706094  0.98667259  0.21296925  1.0
  Mo  Mo13  1  0.28293906  0.01332741  0.71296925  1.0
  Mo  Mo14  1  0.78293906  0.48667259  0.71296925  1.0
  Mo  Mo15  1  0.21706094  0.51332741  0.21296925  1.0
  S  S16  1  0.69291238  0.75088534  0.21332898  1.0
  S  S17  1  0.30708762  0.24911466  0.71332898  1.0
  S  S18  1  0.80708762  0.25088534  0.71332898  1.0
  S  S19  1  0.19291238  0.74911466  0.21332898  1.0
  S  S20  1  0.83359147  0.04546104  0.03551248  1.0
  S  S21  1  0.16640853  0.95453896  0.53551248  1.0
  S  S22  1  0.66640853  0.54546104  0.53551248  1.0
  S  S23  1  0.33359147  0.45453896  0.03551248  1.0
  S  S24  1  0.49881102  0.09072128  0.21283020  1.0
  S  S25  1  0.50118898  0.90927872  0.71283020  1.0
  S  S26  1  0.00118898  0.59072128  0.71283020  1.0
  S  S27  1  0.99881102  0.40927872  0.21283020  1.0
  S  S28  1  0.83248661  0.04695628  0.39049871  1.0
  S  S29  1  0.16751339  0.95304372  0.89049871  1.0
  S  S30  1  0.66751339  0.54695628  0.89049871  1.0
  S  S31  1  0.33248661  0.45304372  0.39049871  1.0

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