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CsNpCuS3

High-Entropy Materials HEA

MP-ID: mp-862802 · Space group: Cmcm (#63)

Basic Information

Formula
CsNpCuS3
MP-ID
mp-862802
Elements
4
Sites
12
Density
5.5402
g/cm³
Volume
317.50
ų
Cell a
7.9973
Å
Cell b
7.9973
Å
Cell c
10.1989
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
150.87
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic C
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
11.43 7.7403 100.0 (1,-1,0)
17.39 5.0994 1.9 (0,0,2)
20.86 4.2584 96.4 (1,-1,2)
22.85 3.8927 17.8 (1,0,0)
22.98 3.8702 59.8 (2,-2,0)
24.48 3.6368 13.5 (1,0,1)
24.60 3.6184 3.0 (2,-2,1)
28.13 3.1722 39.1 (2,-1,0)
28.68 3.1126 2.6 (1,-1,3)
28.85 3.0942 63.2 (1,0,2)
29.49 3.0291 52.4 (2,-1,1)
33.26 2.6936 57.8 (2,-1,2)
34.77 2.5801 1.3 (3,-3,0)
35.04 2.5606 13.8 (1,0,3)
35.20 2.5497 37.9 (0,0,4)
36.63 2.4534 14.9 (3,-2,0)
37.12 2.4217 11.1 (1,-1,4)
38.83 2.3193 11.2 (2,-1,3)
39.13 2.3022 26.6 (3,-3,2)
40.82 2.2108 55.1 (3,-2,2)
42.38 2.1329 13.5 (1,0,4)
42.46 2.1292 33.1 (2,-2,4)
45.08 2.0109 23.5 (1,1,0)
45.65 1.9873 16.5 (2,-1,4)
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Energy Properties

Formation Energy/atom
-1.43601
eV/atom
Energy/atom
-6.49720
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-6.2457
eV/atom
Volume/atom
26.46
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
6.0000
μB
Mag. Ordering
FiM
Mag. Sites
4
Magnetization/Volume
0.018900
μB/ų

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
0.8768
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
39.432%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6935
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
0
Phase Tendency
IM

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-862802
Reference Citation

The crystal structure and related material properties of CsNpCuS3 were obtained from the Materials Project database (MP-ID: mp-862802, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_CsNpCuS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.99727422
_cell_length_b   7.99727422
_cell_length_c   10.19887200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   150.87292978
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsNpCuS3
_chemical_formula_sum   'Cs2 Np2 Cu2 S6'
_cell_volume   317.49758701
_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
  Cs  Cs0  1  0.74041100  0.25958900  0.25000000  1.0
  Cs  Cs1  1  0.25958900  0.74041100  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  0.46542000  0.53458000  0.25000000  1.0
  Cu  Cu5  1  0.53458000  0.46542000  0.75000000  1.0
  S  S6  1  0.38798400  0.61201600  0.44242300  1.0
  S  S7  1  0.05124400  0.94875600  0.25000000  1.0
  S  S8  1  0.38798400  0.61201600  0.05757700  1.0
  S  S9  1  0.61201600  0.38798400  0.94242300  1.0
  S  S10  1  0.94875600  0.05124400  0.75000000  1.0
  S  S11  1  0.61201600  0.38798400  0.55757700  1.0
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