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Li4Cr3(FeO4)3

High-Entropy Materials HEA

MP-ID: mp-850905 · Space group: F222 (#22)

Basic Information

Formula
Li4Cr3(FeO4)3
MP-ID
mp-850905
Elements
4
Sites
22
Density
4.1455
g/cm³
Volume
217.62
ų
Cell a
9.6285
Å
Cell b
8.9812
Å
Cell c
5.3146
Å
α Angle
80.23
°
β Angle
66.82
°
γ Angle
32.95
°
Space Group
F222
Point Group
222
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic F
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
24.26 3.6690 100.0 (2,2,1)
37.42 2.4035 7.5 (1,1,2)
37.47 2.4004 11.7 (0,2,-1)
37.48 2.3996 7.4 (2,3,-1)
40.18 2.2442 25.3 (2,0,2)
45.10 2.0101 40.7 (3,4,1)
51.82 1.7644 10.7 (2,3,2)
51.91 1.7613 10.6 (5,4,0)
56.10 1.6393 13.7 (1,-1,3)
59.99 1.5421 2.9 (3,3,3)
60.08 1.5401 2.9 (3,4,-2)
61.98 1.4973 22.8 (1,2,-3)
65.61 1.4230 5.4 (0,2,2)
65.78 1.4197 5.3 (6,6,0)
71.14 1.3254 3.5 (5,6,2)
71.20 1.3243 2.4 (3,1,4)
71.24 1.3237 2.4 (0,3,-3)
74.68 1.2710 5.0 (4,0,1)
74.76 1.2698 5.0 (2,4,-3)
78.08 1.2239 2.2 (4,5,3)
78.15 1.2230 1.3 (6,6,3)
78.20 1.2224 2.1 (7,5,0)
79.81 1.2018 4.9 (2,2,4)
79.96 1.1998 4.8 (4,6,-2)
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Energy Properties

Formation Energy/atom
-1.98324
eV/atom
Energy/atom
-7.50053
eV/atom
Energy above Hull
0.1169
eV/atom
Uncorrected Energy
-6.5456
eV/atom
Volume/atom
9.89
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
21.9991
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.101090
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.545
Element Family
Metalloid-Nonmetal
Solute Fraction
0.455
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1840
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.8435
J/mol·K
Ω Parameter
4.9245
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
41.288%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0289
smaller = more stable mixing
VEC
4.273
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.312
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8540
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-850905
Reference Citation

The crystal structure and related material properties of Li4Cr3(FeO4)3 were obtained from the Materials Project database (MP-ID: mp-850905, 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_Li4Cr3(FeO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.62850991
_cell_length_b   8.98114956
_cell_length_c   5.31464266
_cell_angle_alpha   80.23074028
_cell_angle_beta   66.81527446
_cell_angle_gamma   32.95398526
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Cr3(FeO4)3
_chemical_formula_sum   'Li4 Cr3 Fe3 O12'
_cell_volume   217.62121842
_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
  Li  Li0  1  0.57990000  0.57990000  0.92010000  1.0
  Li  Li1  1  0.92010000  0.92010000  0.57990000  1.0
  Li  Li2  1  0.33034600  0.33034600  0.66965400  1.0
  Li  Li3  1  0.66965400  0.66965400  0.33034600  1.0
  Cr  Cr4  1  0.83561100  0.83561100  0.16438900  1.0
  Cr  Cr5  1  0.16438900  0.16438900  0.83561100  1.0
  Cr  Cr6  1  0.50000000  0.50000000  0.50000000  1.0
  Fe  Fe7  1  0.75000000  0.75000000  0.75000000  1.0
  Fe  Fe8  1  0.41448500  0.41448500  0.08551500  1.0
  Fe  Fe9  1  0.08551500  0.08551500  0.41448500  1.0
  O  O10  1  0.96933000  0.53067000  0.96933000  1.0
  O  O11  1  0.20121300  0.62527300  0.85424500  1.0
  O  O12  1  0.62287100  0.05052300  0.92999300  1.0
  O  O13  1  0.85424500  0.31926900  0.20121300  1.0
  O  O14  1  0.05052300  0.62287100  0.39661300  1.0
  O  O15  1  0.39661300  0.92999300  0.05052300  1.0
  O  O16  1  0.27895200  0.72104800  0.27895200  1.0
  O  O17  1  0.62527300  0.20121300  0.31926900  1.0
  O  O18  1  0.53067000  0.96933000  0.53067000  1.0
  O  O19  1  0.92999300  0.39661300  0.62287100  1.0
  O  O20  1  0.31926900  0.85424500  0.62527300  1.0
  O  O21  1  0.72104800  0.27895200  0.72104800  1.0
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