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KFe3H6(SO7)2

High-Entropy Materials HEA

MP-ID: mp-1180952 · Space group: R-3m (#166)

Basic Information

Formula
KFe3H6(SO7)2
MP-ID
mp-1180952
Elements
5
Sites
26
Density
1.6334
g/cm³
Volume
509.11
ų
Cell a
9.2057
Å
Cell b
9.2057
Å
Cell c
9.2057
Å
α Angle
56.66
°
β Angle
56.66
°
γ Angle
56.66
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
11.49 7.7004 20.5 (1,1,1)
12.31 7.1909 55.0 (1,0,0)
13.99 6.3296 25.9 (1,1,0)
19.33 4.5909 11.8 (2,1,1)
20.33 4.3687 9.5 (1,0,-1)
22.55 3.9433 10.9 (2,2,1)
23.41 3.7998 53.3 (2,1,0)
23.41 3.7998 26.7 (2,0,1)
23.83 3.7337 50.0 (1,1,-1)
23.83 3.7337 100.0 (1,-1,1)
24.76 3.5955 40.7 (0,0,2)
24.76 3.5955 81.4 (2,0,0)
28.20 3.1648 11.3 (2,2,0)
31.52 2.8383 6.2 (2,0,-1)
32.25 2.7762 3.0 (2,1,-1)
33.21 2.6979 1.4 (3,3,2)
35.01 2.5630 6.6 (3,1,0)
36.97 2.4318 8.2 (3,2,0)
37.52 2.3970 8.1 (0,0,3)
37.52 2.3970 16.2 (2,-1,2)
39.25 2.2955 6.1 (4,2,2)
40.77 2.2131 9.3 (4,3,2)
40.84 2.2095 1.7 (4,3,3)
41.33 2.1844 38.9 (2,0,-2)
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Energy Properties

Formation Energy/atom
-0.15049
eV/atom
Energy/atom
-4.93736
eV/atom
Energy above Hull
1.5416
eV/atom
Uncorrected Energy
-4.5904
eV/atom
Volume/atom
19.58
ų
c/a Ratio
1.0000

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
11.0000
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.021610
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.538
Element Family
Metalloid-Nonmetal
Solute Fraction
0.462
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2435
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.3385
J/mol·K
Ω Parameter
2.7618
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
62.017%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7528
smaller = more stable mixing
VEC
3.808
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.065
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7726
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1180952
Reference Citation

The crystal structure and related material properties of KFe3H6(SO7)2 were obtained from the Materials Project database (MP-ID: mp-1180952, 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_KFe3H6(SO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.20566442
_cell_length_b   9.20566442
_cell_length_c   9.20566468
_cell_angle_alpha   56.66270115
_cell_angle_beta   56.66270115
_cell_angle_gamma   56.66269644
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KFe3H6(SO7)2
_chemical_formula_sum   'K1 Fe3 H6 S2 O14'
_cell_volume   509.11494425
_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
  K  K0  1  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe1  1  0.00000000  0.50000000  0.00000000  1.0
  Fe  Fe2  1  0.50000000  0.00000000  0.00000000  1.0
  Fe  Fe3  1  0.00000000  0.00000000  0.50000000  1.0
  H  H4  1  0.05131200  0.47237000  0.47237000  1.0
  H  H5  1  0.47237000  0.47237000  0.05131200  1.0
  H  H6  1  0.47237000  0.05131200  0.47237000  1.0
  H  H7  1  0.52763000  0.94868800  0.52763000  1.0
  H  H8  1  0.94868800  0.52763000  0.52763000  1.0
  H  H9  1  0.52763000  0.52763000  0.94868800  1.0
  S  S10  1  0.35254500  0.35254500  0.35254500  1.0
  S  S11  1  0.64745500  0.64745500  0.64745500  1.0
  O  O12  1  0.41683300  0.41683300  0.41683300  1.0
  O  O13  1  0.58316700  0.58316700  0.58316700  1.0
  O  O14  1  0.47497700  0.12386400  0.12386400  1.0
  O  O15  1  0.12386400  0.12386400  0.47497700  1.0
  O  O16  1  0.12386400  0.47497700  0.12386400  1.0
  O  O17  1  0.87613600  0.52502300  0.87613600  1.0
  O  O18  1  0.52502300  0.87613600  0.87613600  1.0
  O  O19  1  0.87613600  0.87613600  0.52502300  1.0
  O  O20  1  0.66575100  0.03043000  0.03043000  1.0
  O  O21  1  0.03043000  0.03043000  0.66575100  1.0
  O  O22  1  0.03043000  0.66575100  0.03043000  1.0
  O  O23  1  0.96957000  0.33424900  0.96957000  1.0
  O  O24  1  0.33424900  0.96957000  0.96957000  1.0
  O  O25  1  0.96957000  0.96957000  0.33424900  1.0
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