NaPaCuS3

High-Entropy Materials HEA

MP-ID: mp-3252198 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

NaPaCuS3

MP-ID

mp-3252198

Elements

Sites

Density

5.2904

g/cm³

Volume

259.75

Å³

Cell a

6.7473

Cell b

6.7473

Cell c

10.4057

α Angle

90.00

β Angle

90.00

γ Angle

146.75

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
13.70	6.4652	100.0	(1,-1,0)
16.14	5.4916	1.7	(1,-1,1)
17.04	5.2028	14.7	(0,0,2)
21.93	4.0533	22.5	(1,-1,2)
24.06	3.6996	14.4	(1,0,0)
25.55	3.4858	1.0	(1,0,1)
27.59	3.2326	12.9	(2,-2,0)
29.22	3.0565	2.1	(1,-1,3)
29.63	3.0150	48.7	(1,0,2)
31.10	2.8759	9.9	(1,-2,0)
31.10	2.8759	9.9	(2,-1,0)
32.30	2.7719	8.8	(2,-1,1)
32.61	2.7458	5.1	(2,-2,2)
34.48	2.6014	16.2	(0,0,4)
35.48	2.5304	1.1	(1,0,3)
35.67	2.5169	26.0	(1,-2,2)
35.67	2.5169	26.0	(2,-1,2)
37.26	2.4134	19.6	(1,-1,4)
41.92	2.1551	4.4	(3,-3,0)
42.05	2.1486	3.1	(2,-3,0)
42.05	2.1486	3.1	(3,-2,0)
42.48	2.1280	13.2	(1,0,4)
44.72	2.0267	13.6	(2,-2,4)
45.56	1.9910	9.7	(3,-3,2)

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Energy Properties

Formation Energy/atom

-1.43123

eV/atom

Energy/atom

-20.65942

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.6594

eV/atom

Volume/atom

21.65

Å³

c/a Ratio

1.5422

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007700

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

0.1471

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.835%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6342

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-55.434

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8962

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdayo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252198

Reference Citation

The crystal structure and related material properties of NaPaCuS3 were obtained from the Materials Project database (MP-ID: mp-3252198, 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_NaPaCuS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.74728258
_cell_length_b   6.74728345
_cell_length_c   10.40566516
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   146.74941552
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaPaCuS3
_chemical_formula_sum   'Na2 Pa2 Cu2 S6'
_cell_volume   259.74508686
_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
  Na  Na0  1  0.24854353  0.75145647  0.75000000  1.0
  Na  Na1  1  0.75145647  0.24854353  0.25000000  1.0
  Pa  Pa2  1  0.00000000  0.00000000  0.50000000  1.0
  Pa  Pa3  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu4  1  0.53043399  0.46956601  0.75000000  1.0
  Cu  Cu5  1  0.46956601  0.53043399  0.25000000  1.0
  S  S6  1  0.07548866  0.92451134  0.25000000  1.0
  S  S7  1  0.63598603  0.36401397  0.92515040  1.0
  S  S8  1  0.92451134  0.07548866  0.75000000  1.0
  S  S9  1  0.63598603  0.36401397  0.57484960  1.0
  S  S10  1  0.36401397  0.63598603  0.07484960  1.0
  S  S11  1  0.36401397  0.63598603  0.42515040  1.0

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