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NaCo2H3(SO5)2

High-Entropy Materials HEA

MP-ID: mp-684766 · Space group: Cm (#8)

Basic Information

Formula
NaCo2H3(SO5)2
MP-ID
mp-684766
Elements
5
Sites
18
Density
2.6913
g/cm³
Volume
227.06
ų
Cell a
6.3239
Å
Cell b
6.3239
Å
Cell c
7.4915
Å
α Angle
67.03
°
β Angle
67.03
°
γ Angle
57.86
°
Space Group
Cm
Point Group
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
13.20 6.7054 100.0 (0,0,1)
16.85 5.2603 80.8 (1,1,1)
17.03 5.2057 10.5 (1,0,0)
17.91 4.9539 6.8 (1,1,0)
18.98 4.6769 2.2 (1,0,1)
23.97 3.7122 2.1 (1,0,-1)
24.54 3.6271 39.8 (1,1,2)
26.72 3.3363 57.4 (1,1,-1)
28.08 3.1780 12.7 (1,0,2)
30.77 2.9062 12.9 (2,1,0)
31.87 2.8082 33.3 (2,1,2)
32.16 2.7832 16.7 (1,-1,1)
32.47 2.7573 1.9 (2,2,1)
33.90 2.6445 46.8 (2,0,1)
34.09 2.6302 11.5 (2,2,2)
34.46 2.6029 16.9 (2,0,0)
35.07 2.5589 22.4 (1,0,-2)
35.96 2.4971 3.2 (1,1,3)
36.27 2.4770 16.2 (2,2,0)
38.50 2.3385 16.7 (2,0,2)
38.56 2.3350 22.4 (1,1,-2)
39.89 2.2598 15.1 (1,-1,2)
40.00 2.2542 2.2 (1,0,3)
40.35 2.2351 7.4 (0,0,3)
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Energy Properties

Formation Energy/atom
-0.80847
eV/atom
Energy/atom
-5.45005
eV/atom
Energy above Hull
0.8987
eV/atom
Uncorrected Energy
-4.8864
eV/atom
Volume/atom
12.61
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
4.1483
μB
Mag. Ordering
FiM
Mag. Sites
8
Magnetization/Volume
0.018270
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.556
Element Family
Metalloid-Nonmetal
Solute Fraction
0.444
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2740
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.5922
J/mol·K
Ω Parameter
1.0276
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
54.459%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7620
smaller = more stable mixing
VEC
4.111
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.020
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7916
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-684766
Reference Citation

The crystal structure and related material properties of NaCo2H3(SO5)2 were obtained from the Materials Project database (MP-ID: mp-684766, 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_NaCo2H3(SO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32390106
_cell_length_b   6.32390106
_cell_length_c   7.49151279
_cell_angle_alpha   67.02706505
_cell_angle_beta   67.02706505
_cell_angle_gamma   57.85970223
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCo2H3(SO5)2
_chemical_formula_sum   'Na1 Co2 H3 S2 O10'
_cell_volume   227.06294365
_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  0.49716400  0.49716400  0.51666500  1.0
  Co  Co1  1  0.00772400  0.49231900  0.01097300  1.0
  Co  Co2  1  0.49231900  0.00772400  0.01097300  1.0
  H  H3  1  0.09786100  0.09786100  0.32178100  1.0
  H  H4  1  0.53192500  0.53192500  0.95244600  1.0
  H  H5  1  0.88596800  0.88596800  0.70565400  1.0
  S  S6  1  0.95735600  0.95735600  0.25905300  1.0
  S  S7  1  0.03752100  0.03752100  0.74270000  1.0
  O  O8  1  0.63453000  0.63453000  0.87919500  1.0
  O  O9  1  0.31915100  0.31915100  0.30503700  1.0
  O  O10  1  0.75993300  0.75993300  0.12115600  1.0
  O  O11  1  0.75088900  0.11555400  0.73122300  1.0
  O  O12  1  0.87175000  0.23646800  0.28637500  1.0
  O  O13  1  0.11555400  0.75088900  0.73122300  1.0
  O  O14  1  0.23646800  0.87175000  0.28637500  1.0
  O  O15  1  0.22720900  0.22720900  0.88997100  1.0
  O  O16  1  0.66847300  0.66847300  0.67280100  1.0
  O  O17  1  0.35420500  0.35420500  0.10639900  1.0
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