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NaCu2(SO5)2

High-Entropy Materials HEA

MP-ID: mp-1103905 · Space group: C2/m (#12)

Basic Information

Formula
NaCu2(SO5)2
MP-ID
mp-1103905
Elements
4
Sites
15
Density
3.2663
g/cm³
Volume
190.24
ų
Cell a
5.4041
Å
Cell b
5.4041
Å
Cell c
8.2370
Å
α Angle
64.29
°
β Angle
64.29
°
γ Angle
68.21
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
No
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
12.62 7.0157 92.0 (0,0,1)
18.71 4.7436 28.1 (1,0,0)
18.86 4.7056 9.3 (1,0,1)
19.85 4.4735 27.8 (1,1,1)
23.34 3.8112 12.5 (1,1,0)
23.83 3.7339 100.0 (1,1,2)
25.39 3.5078 8.0 (0,0,2)
25.88 3.4431 11.8 (1,0,-1)
26.21 3.3998 42.5 (1,0,2)
32.07 2.7912 42.0 (1,1,-1)
32.18 2.7817 49.6 (1,-1,1)
32.80 2.7306 11.4 (1,1,3)
33.98 2.6384 20.2 (2,1,1)
34.24 2.6187 4.1 (2,1,2)
35.79 2.5087 55.7 (2,0,1)
36.49 2.4626 9.8 (1,0,-2)
37.94 2.3718 7.0 (2,0,0)
38.25 2.3528 27.5 (2,0,2)
38.42 2.3432 1.2 (2,1,0)
38.50 2.3386 6.0 (0,0,3)
39.12 2.3026 4.4 (2,1,3)
39.29 2.2930 5.9 (1,-1,2)
40.32 2.2368 2.6 (2,2,2)
42.12 2.1452 1.9 (2,2,1)
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Energy Properties

Formation Energy/atom
-1.45631
eV/atom
Energy/atom
-5.94261
eV/atom
Energy above Hull
0.0435
eV/atom
Uncorrected Energy
-5.4846
eV/atom
Volume/atom
12.68
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
1.0007
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.005260
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9882
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.2155
J/mol·K
Ω Parameter
0.3258
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
44.702%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7729
smaller = more stable mixing
VEC
5.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-7.417
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7128
SS Former
0
Phase Tendency
IM

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1103905
Reference Citation

The crystal structure and related material properties of NaCu2(SO5)2 were obtained from the Materials Project database (MP-ID: mp-1103905, 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_NaCu2(SO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.40406286
_cell_length_b   5.40406286
_cell_length_c   8.23697497
_cell_angle_alpha   64.28648505
_cell_angle_beta   64.28648505
_cell_angle_gamma   68.20821083
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCu2(SO5)2
_chemical_formula_sum   'Na1 Cu2 S2 O10'
_cell_volume   190.24305154
_cell_formula_units_Z   1
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  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu1  1  0.00000000  0.50000000  0.00000000  1.0
  Cu  Cu2  1  0.50000000  0.00000000  0.00000000  1.0
  S  S3  1  0.08244800  0.08244800  0.70698100  1.0
  S  S4  1  0.91755200  0.91755200  0.29301900  1.0
  O  O5  1  0.17912300  0.17912300  0.80679900  1.0
  O  O6  1  0.82087700  0.82087700  0.19320100  1.0
  O  O7  1  0.19811700  0.19811700  0.50116200  1.0
  O  O8  1  0.80188300  0.80188300  0.49883800  1.0
  O  O9  1  0.76060500  0.17254000  0.76079800  1.0
  O  O10  1  0.17254000  0.76060500  0.76079800  1.0
  O  O11  1  0.23939500  0.82746000  0.23920200  1.0
  O  O12  1  0.82746000  0.23939500  0.23920200  1.0
  O  O13  1  0.66768100  0.66768100  0.95745700  1.0
  O  O14  1  0.33231900  0.33231900  0.04254300  1.0
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