KEuPS4

High-Entropy Materials HEA

MP-ID: mp-628735 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

KEuPS4

MP-ID

mp-628735

Elements

Sites

Density

3.1752

g/cm³

Volume

732.78

Å³

Cell a

6.5406

Cell b

6.6455

Cell c

16.8589

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
10.49	8.4295	100.0	(0,0,2)
14.53	6.0978	4.2	(1,0,1)
16.99	5.2188	20.9	(0,1,2)
17.16	5.1675	1.8	(1,0,2)
19.04	4.6616	25.5	(1,1,0)
19.76	4.4930	1.3	(1,1,1)
20.84	4.2624	4.5	(1,0,3)
21.08	4.2147	5.3	(0,0,4)
21.79	4.0793	35.4	(1,1,2)
25.02	3.5593	10.8	(0,1,4)
25.14	3.5429	6.3	(1,0,4)
26.83	3.3228	31.4	(0,2,0)
27.27	3.2703	3.9	(2,0,0)
27.79	3.2105	1.4	(2,0,1)
28.55	3.1263	32.7	(1,1,4)
28.88	3.0913	17.9	(0,2,2)
29.29	3.0489	39.1	(2,0,2)
29.81	2.9970	5.6	(1,0,5)
30.64	2.9177	4.3	(1,2,1)
30.93	2.8908	19.3	(2,1,1)
31.85	2.8098	5.5	(0,0,6)
32.02	2.7948	6.1	(1,2,2)
32.30	2.7712	4.1	(2,1,2)
32.78	2.7320	9.1	(1,1,5)

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Energy Properties

Formation Energy/atom

-1.42456

eV/atom

Energy/atom

-6.19378

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-5.9064

eV/atom

Volume/atom

26.17

Å³

c/a Ratio

2.5776

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

28.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.038210

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.143

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1537

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5922

J/mol·K

Ω Parameter

0.9681

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.249%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6943

smaller = more stable mixing

VEC

5.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.680

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8322

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaadvgqt aaaedpbc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-628735

Reference Citation

The crystal structure and related material properties of KEuPS4 were obtained from the Materials Project database (MP-ID: mp-628735, 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_KEuPS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.54061400
_cell_length_b   6.64549800
_cell_length_c   16.85893900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KEuPS4
_chemical_formula_sum   'K4 Eu4 P4 S16'
_cell_volume   732.78452709
_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  0.98144800  0.75000000  0.71172000  1.0
  K  K1  1  0.51855200  0.75000000  0.21172000  1.0
  K  K2  1  0.01855200  0.25000000  0.28828000  1.0
  K  K3  1  0.48144800  0.25000000  0.78828000  1.0
  Eu  Eu4  1  0.29195600  0.25000000  0.52203200  1.0
  Eu  Eu5  1  0.70804400  0.75000000  0.47796800  1.0
  Eu  Eu6  1  0.79195600  0.75000000  0.97796800  1.0
  Eu  Eu7  1  0.20804400  0.25000000  0.02203200  1.0
  P  P8  1  0.77914500  0.25000000  0.59807900  1.0
  P  P9  1  0.27914500  0.75000000  0.90192100  1.0
  P  P10  1  0.72085500  0.25000000  0.09807900  1.0
  P  P11  1  0.22085500  0.75000000  0.40192100  1.0
  S  S12  1  0.03468700  0.25000000  0.66770200  1.0
  S  S13  1  0.46531300  0.25000000  0.16770200  1.0
  S  S14  1  0.60042800  0.00167300  0.62138600  1.0
  S  S15  1  0.39957200  0.50167300  0.37861400  1.0
  S  S16  1  0.89957200  0.00167300  0.12138600  1.0
  S  S17  1  0.84424200  0.25000000  0.47802100  1.0
  S  S18  1  0.34424200  0.75000000  0.02197900  1.0
  S  S19  1  0.39957200  0.99832700  0.37861400  1.0
  S  S20  1  0.15575800  0.75000000  0.52197900  1.0
  S  S21  1  0.60042800  0.49832700  0.62138600  1.0
  S  S22  1  0.10042800  0.99832700  0.87861400  1.0
  S  S23  1  0.89957200  0.49832700  0.12138600  1.0
  S  S24  1  0.65575800  0.25000000  0.97802100  1.0
  S  S25  1  0.96531300  0.75000000  0.33229800  1.0
  S  S26  1  0.10042800  0.50167300  0.87861400  1.0
  S  S27  1  0.53468700  0.75000000  0.83229800  1.0

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