KLiUS3

High-Entropy Materials HEA

MP-ID: mp-3248341 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

KLiUS3

MP-ID

mp-3248341

Elements

Sites

Density

4.2685

g/cm³

Volume

295.86

Å³

Cell a

7.1617

Cell b

7.1617

Cell c

10.5386

α Angle

90.01

β Angle

89.99

γ Angle

146.81

Space Group

Cmcm

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
12.90	6.8634	100.0	(1,-1,0)
16.83	5.2693	44.7	(0,0,2)
21.26	4.1800	38.3	(1,-1,2)
21.26	4.1791	39.1	(1,-1,-2)
22.68	3.9201	46.8	(1,0,0)
25.96	3.4317	17.9	(2,-2,0)
28.38	3.1453	18.3	(1,0,2)
28.38	3.1451	18.4	(1,0,-2)
28.54	3.1274	2.4	(1,-1,3)
28.55	3.1268	2.5	(1,-1,-3)
29.29	3.0495	27.1	(1,-2,0)
29.29	3.0495	27.1	(2,-1,0)
30.52	2.9295	2.3	(1,-2,1)
30.52	2.9295	2.3	(2,-1,1)
30.52	2.9292	4.6	(2,-1,-1)
31.10	2.8759	4.3	(2,-2,2)
31.10	2.8753	4.4	(2,-2,-2)
33.96	2.6396	24.6	(2,-1,2)
33.97	2.6392	25.0	(2,-1,-2)
34.03	2.6346	21.5	(0,0,4)
34.28	2.6162	2.1	(1,0,3)
34.28	2.6160	1.8	(1,0,-3)
36.53	2.4598	8.4	(1,-1,4)
36.53	2.4595	8.2	(1,-1,-4)

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Energy Properties

Formation Energy/atom

-1.73146

eV/atom

Energy/atom

-20.47298

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.4730

eV/atom

Volume/atom

24.66

Å³

c/a Ratio

1.4715

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.2417

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.000820

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

1.2425

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3298

J/mol·K

Ω Parameter

0.1273

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.128%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7780

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-45.445

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8962

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcvgf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248341

Reference Citation

The crystal structure and related material properties of KLiUS3 were obtained from the Materials Project database (MP-ID: mp-3248341, 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_KLiUS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.16165508
_cell_length_b   7.16165551
_cell_length_c   10.53857732
_cell_angle_alpha   90.01243052
_cell_angle_beta   89.98757107
_cell_angle_gamma   146.81328970
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLiUS3
_chemical_formula_sum   'K2 Li2 U2 S6'
_cell_volume   295.86193714
_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
  K  K0  1  0.23878732  0.76121268  0.25039225  1.0
  K  K1  1  0.76121268  0.23878732  0.74960775  1.0
  Li  Li2  1  0.96485595  0.03514305  0.25085398  1.0
  Li  Li3  1  0.03514305  0.96485595  0.74914602  1.0
  U  U4  1  0.50000000  0.50000000  0.00000000  1.0
  U  U5  1  0.50000000  0.50000000  0.50000000  1.0
  S  S6  1  0.87816269  0.12183731  0.05484843  1.0
  S  S7  1  0.55634166  0.44365834  0.24700216  1.0
  S  S8  1  0.87691904  0.12308096  0.44409030  1.0
  S  S9  1  0.12308096  0.87691904  0.55590970  1.0
  S  S10  1  0.44365834  0.55634166  0.75299784  1.0
  S  S11  1  0.12183731  0.87816269  0.94515157  1.0

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