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K8Li9(FeO4)4

High-Entropy Materials HEA

MP-ID: mp-759352 · Space group: P1 (#1)

Basic Information

Formula
K8Li9(FeO4)4
MP-ID
mp-759352
Elements
4
Sites
37
Density
2.6889
g/cm³
Volume
527.78
ų
Cell a
5.5676
Å
Cell b
9.1421
Å
Cell c
10.4917
Å
α Angle
91.25
°
β Angle
98.68
°
γ Angle
89.88
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
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
12.77 6.9314 1.3 (0,1,-1)
16.10 5.5038 3.0 (1,0,0)
17.06 5.1971 38.0 (1,0,-1)
17.10 5.1845 52.3 (0,0,2)
18.81 4.7174 4.7 (1,-1,0)
18.83 4.7125 2.8 (1,1,0)
19.37 4.5833 3.9 (1,0,1)
19.42 4.5700 100.0 (0,2,0)
19.50 4.5521 11.3 (0,1,-2)
19.57 4.5369 14.3 (1,1,-1)
19.73 4.4990 2.7 (1,-1,-1)
19.87 4.4681 6.5 (0,1,2)
21.07 4.2157 1.4 (0,2,-1)
21.42 4.1488 1.7 (0,2,1)
21.60 4.1145 55.3 (1,-1,1)
21.78 4.0798 72.5 (1,1,1)
23.66 3.7599 24.8 (1,1,-2)
23.96 3.7146 25.7 (1,-1,-2)
25.32 3.5180 1.1 (1,0,2)
25.32 3.5180 2.0 (1,-2,0)
25.35 3.5139 12.4 (1,2,0)
25.71 3.4657 36.2 (0,2,-2)
25.83 3.4486 14.9 (1,2,-1)
26.09 3.4154 46.7 (1,-2,-1)
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Energy Properties

Formation Energy/atom
-1.76601
eV/atom
Energy/atom
-5.53030
eV/atom
Energy above Hull
0.0347
eV/atom
Uncorrected Energy
-4.9893
eV/atom
Volume/atom
14.26
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
17.0003
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.032210
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.432
Element Family
Metalloid-Nonmetal
Solute Fraction
0.568
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2780
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.6255
J/mol·K
Ω Parameter
4.0669
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
50.673%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.2016
smaller = more stable mixing
VEC
3.054
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
1.052
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9219
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-759352
Reference Citation

The crystal structure and related material properties of K8Li9(FeO4)4 were obtained from the Materials Project database (MP-ID: mp-759352, 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_K8Li9(FeO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56758000
_cell_length_b   9.14214348
_cell_length_c   10.49165752
_cell_angle_alpha   91.24626671
_cell_angle_beta   98.68322908
_cell_angle_gamma   89.87873556
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K8Li9(FeO4)4
_chemical_formula_sum   'K8 Li9 Fe4 O16'
_cell_volume   527.77519707
_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  0.17222200  0.00185400  0.87645200  1.0
  K  K1  1  0.10182400  0.71872900  0.37392700  1.0
  K  K2  1  0.36247900  0.51676900  0.64444300  1.0
  K  K3  1  0.35584600  0.26829300  0.12296700  1.0
  K  K4  1  0.64886700  0.73696800  0.87350800  1.0
  K  K5  1  0.62855200  0.49293000  0.35272500  1.0
  K  K6  1  0.89276200  0.27133700  0.61961300  1.0
  K  K7  1  0.83697600  0.00035100  0.14304300  1.0
  Li  Li8  1  0.07591200  0.75760800  0.70269400  1.0
  Li  Li9  1  0.16280200  0.98516300  0.56041800  1.0
  Li  Li10  1  0.27756900  0.49220200  0.92543200  1.0
  Li  Li11  1  0.41041600  0.25533200  0.80426200  1.0
  Li  Li12  1  0.41356500  0.96685200  0.30421700  1.0
  Li  Li13  1  0.59463100  0.02341400  0.70453600  1.0
  Li  Li14  1  0.58252500  0.74071800  0.19316400  1.0
  Li  Li15  1  0.72363200  0.50868400  0.07061800  1.0
  Li  Li16  1  0.92937900  0.24729300  0.30351600  1.0
  Fe  Fe17  1  0.17510300  0.71513700  0.06058800  1.0
  Fe  Fe18  1  0.34928900  0.20564600  0.44848500  1.0
  Fe  Fe19  1  0.67075400  0.80132900  0.55052700  1.0
  Fe  Fe20  1  0.82404200  0.28425200  0.93793500  1.0
  O  O21  1  0.14831700  0.69707500  0.87944900  1.0
  O  O22  1  0.11563500  0.30026400  0.87360900  1.0
  O  O23  1  0.14918200  0.05292700  0.38021800  1.0
  O  O24  1  0.19745000  0.37997600  0.41811900  1.0
  O  O25  1  0.39332100  0.83252300  0.62861700  1.0
  O  O26  1  0.36708100  0.18101800  0.62404300  1.0
  O  O27  1  0.33279800  0.89030600  0.12514700  1.0
  O  O28  1  0.40224400  0.56717600  0.11462600  1.0
  O  O29  1  0.59679100  0.43151800  0.87847400  1.0
  O  O30  1  0.66415400  0.10808900  0.87842400  1.0
  O  O31  1  0.57665100  0.78748200  0.37599700  1.0
  O  O32  1  0.60088000  0.19478100  0.35598000  1.0
  O  O33  1  0.84818900  0.63616800  0.57948500  1.0
  O  O34  1  0.87825000  0.93355000  0.64465200  1.0
  O  O35  1  0.87805500  0.70323800  0.12131700  1.0
  O  O36  1  0.86085300  0.30370700  0.11992600  1.0
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