RbNpCuS3

High-Entropy Materials HEA

MP-ID: mp-867188 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

RbNpCuS3

MP-ID

mp-867188

Elements

Sites

Density

5.3305

g/cm³

Volume

300.43

Å³

Cell a

7.5661

Cell b

7.5661

Cell c

10.2661

α Angle

90.00

β Angle

90.00

γ Angle

149.26

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
12.13	7.2954	100.0	(1,-1,0)
14.90	5.9468	1.3	(1,-1,1)
17.28	5.1330	6.1	(0,0,2)
21.16	4.1980	53.0	(1,-1,2)
22.99	3.8678	15.4	(1,0,0)
24.40	3.6477	31.4	(2,-2,0)
24.60	3.6195	2.6	(1,0,1)
25.92	3.4372	1.1	(2,-2,1)
28.82	3.0981	1.9	(1,-1,3)
28.85	3.0946	28.6	(2,-1,0)
28.90	3.0891	50.9	(1,0,2)
30.16	2.9629	26.6	(2,-1,1)
33.82	2.6502	50.4	(2,-1,2)
34.96	2.5665	25.7	(0,0,4)
35.01	2.5629	5.7	(1,0,3)
36.97	2.4318	2.2	(3,-3,0)
37.13	2.4211	13.2	(1,-1,4)
38.14	2.3598	11.6	(3,-2,0)
39.25	2.2953	4.9	(2,-1,3)
41.07	2.1977	16.3	(3,-3,2)
42.15	2.1441	37.1	(3,-2,2)
42.26	2.1385	11.8	(1,0,4)
43.10	2.0990	20.8	(2,-2,4)
45.21	2.0057	16.0	(1,1,0)

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Energy Properties

Formation Energy/atom

-1.42255

eV/atom

Energy/atom

-6.49584

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-6.2443

eV/atom

Volume/atom

25.04

Å³

c/a Ratio

1.3569

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

0.019970

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

0.8794

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.815%

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)

aaadnezk aaadqypg aaadzfgv aaaeueuq aaafiqoy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867188

Reference Citation

The crystal structure and related material properties of RbNpCuS3 were obtained from the Materials Project database (MP-ID: mp-867188, 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_RbNpCuS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.56607941
_cell_length_b   7.56607941
_cell_length_c   10.26608600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   149.25563410
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbNpCuS3
_chemical_formula_sum   'Rb2 Np2 Cu2 S6'
_cell_volume   300.43105182
_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
  Rb  Rb0  1  0.74164300  0.25835700  0.25000000  1.0
  Rb  Rb1  1  0.25835700  0.74164300  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  0.46508500  0.53491500  0.25000000  1.0
  Cu  Cu5  1  0.53491500  0.46508500  0.75000000  1.0
  S  S6  1  0.38233400  0.61766600  0.44052600  1.0
  S  S7  1  0.05527900  0.94472100  0.25000000  1.0
  S  S8  1  0.38233400  0.61766600  0.05947400  1.0
  S  S9  1  0.61766600  0.38233400  0.94052600  1.0
  S  S10  1  0.94472100  0.05527900  0.75000000  1.0
  S  S11  1  0.61766600  0.38233400  0.55947400  1.0

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