KNpCuS3

High-Entropy Materials HEA

MP-ID: mp-867312 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

KNpCuS3

MP-ID

mp-867312

Elements

Sites

Density

5.1231

g/cm³

Volume

282.53

Å³

Cell a

7.2525

Cell b

7.2525

Cell c

10.1904

α Angle

90.00

β Angle

90.00

γ Angle

148.19

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
12.69	6.9749	100.0	(1,-1,0)
15.39	5.7558	1.3	(1,-1,1)
17.40	5.0952	11.2	(0,0,2)
21.60	4.1143	26.4	(1,-1,2)
23.27	3.8229	13.1	(1,0,0)
25.54	3.4874	16.2	(2,-2,0)
29.20	3.0579	41.0	(1,0,2)
29.24	3.0539	1.4	(1,-1,3)
29.56	3.0215	21.1	(2,-1,0)
30.87	2.8968	11.4	(2,-1,1)
31.08	2.8779	2.8	(2,-2,2)
34.51	2.5989	44.0	(2,-1,2)
35.23	2.5476	16.4	(0,0,4)
35.35	2.5392	1.4	(1,0,3)
37.59	2.3930	14.9	(1,-1,4)
38.73	2.3250	3.1	(3,-3,0)
39.46	2.2836	8.7	(3,-2,0)
39.93	2.2576	1.5	(2,-1,3)
42.65	2.1200	9.9	(1,0,4)
42.75	2.1152	9.8	(3,-3,2)
43.42	2.0839	26.1	(3,-2,2)
44.02	2.0572	12.2	(2,-2,4)
45.65	1.9875	10.5	(1,1,0)
46.63	1.9477	8.3	(2,-1,4)

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Energy Properties

Formation Energy/atom

-1.42555

eV/atom

Energy/atom

-6.52397

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-6.2725

eV/atom

Volume/atom

23.54

Å³

c/a Ratio

1.4051

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0000

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.021240

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

0.8850

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

32.070%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6851

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.333

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8962

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadngzt aaadqyuj aaaefowc aaaeudaj aaafdbxe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867312

Reference Citation

The crystal structure and related material properties of KNpCuS3 were obtained from the Materials Project database (MP-ID: mp-867312, 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_KNpCuS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.25251361
_cell_length_b   7.25251361
_cell_length_c   10.19044200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   148.18979697
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNpCuS3
_chemical_formula_sum   'K2 Np2 Cu2 S6'
_cell_volume   282.53289519
_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  0.74298700  0.25701300  0.25000000  1.0
  K  K1  1  0.25701300  0.74298700  0.75000000  1.0
  Np  Np2  1  0.00000000  0.00000000  0.50000000  1.0
  Np  Np3  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu4  1  0.46579400  0.53420600  0.25000000  1.0
  Cu  Cu5  1  0.53420600  0.46579400  0.75000000  1.0
  S  S6  1  0.37644900  0.62355100  0.43931300  1.0
  S  S7  1  0.06097900  0.93902100  0.25000000  1.0
  S  S8  1  0.37644900  0.62355100  0.06068700  1.0
  S  S9  1  0.62355100  0.37644900  0.93931300  1.0
  S  S10  1  0.93902100  0.06097900  0.75000000  1.0
  S  S11  1  0.62355100  0.37644900  0.56068700  1.0

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