Li4CrFe3O8
High-Entropy Materials HEAMP-ID: mp-803497 · Space group: P-1 (#2)
Basic Information
Formula
Li4CrFe3O8
MP-ID
mp-803497
Elements
4
Sites
32
Density
4.1360
g/cm³
Volume
301.35
ų
Cell a
5.1854
Å
Cell b
5.9626
Å
Cell c
10.7529
Å
α Angle
106.09
°
β Angle
94.55
°
γ Angle
106.71
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
aP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 18.14 | 4.8917 | 100.0 | (1,0,0) |
| 35.28 | 2.5441 | 14.4 | (0,0,4) |
| 35.29 | 2.5431 | 4.8 | (1,-2,-1) |
| 35.30 | 2.5428 | 50.6 | (0,2,-3) |
| 36.75 | 2.4458 | 4.7 | (2,0,0) |
| 36.90 | 2.4360 | 12.6 | (0,2,1) |
| 36.90 | 2.4360 | 4.4 | (1,0,-4) |
| 36.90 | 2.4359 | 15.7 | (1,-2,3) |
| 42.81 | 2.1125 | 27.3 | (1,0,4) |
| 42.83 | 2.1114 | 6.4 | (2,-2,-1) |
| 42.83 | 2.1112 | 9.9 | (1,2,-3) |
| 46.86 | 1.9389 | 20.2 | (1,2,1) |
| 46.86 | 1.9389 | 2.6 | (2,-2,3) |
| 46.87 | 1.9385 | 4.8 | (2,0,-4) |
| 56.43 | 1.6306 | 2.1 | (3,0,0) |
| 56.52 | 1.6282 | 4.7 | (2,0,4) |
| 56.55 | 1.6274 | 10.2 | (3,-2,-1) |
| 56.56 | 1.6273 | 1.6 | (2,2,-3) |
| 62.06 | 1.4956 | 1.6 | (3,-2,3) |
| 62.06 | 1.4956 | 3.4 | (2,2,1) |
| 62.07 | 1.4952 | 7.3 | (3,0,-4) |
| 62.26 | 1.4912 | 2.4 | (1,-2,-5) |
| 62.27 | 1.4910 | 2.4 | (0,2,-7) |
| 62.28 | 1.4907 | 1.2 | (1,-4,2) |
Energy Properties
Formation Energy/atom
-0.95620
eV/atom
Energy/atom
-6.09885
eV/atom
Energy above Hull
1.1049
eV/atom
Uncorrected Energy
-5.2074
eV/atom
Volume/atom
9.42
ų
c/a Ratio
2.0737
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
32.3684
μB
Mag. Ordering
FM
Mag. Sites
16
Magnetization/Volume
0.107410
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1803
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.8131
J/mol·K
Ω Parameter
14.3096
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
40.793%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0677
smaller = more stable mixing
VEC
4.125
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.423
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8514
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-803497
Reference Citation
The crystal structure and related material properties of Li4CrFe3O8 were obtained from the Materials Project database (MP-ID: mp-803497, 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
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_Li4CrFe3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18541000
_cell_length_b 5.96264317
_cell_length_c 10.75287201
_cell_angle_alpha 106.08938611
_cell_angle_beta 94.55218613
_cell_angle_gamma 106.71082270
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4CrFe3O8
_chemical_formula_sum 'Li8 Cr2 Fe6 O16'
_cell_volume 301.34767078
_cell_formula_units_Z 2
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 0.00141700 0.43793400 0.12527300 1.0
Li Li1 1 0.99975300 0.06396200 0.87425900 1.0
Li Li2 1 0.99829300 0.81211200 0.37449100 1.0
Li Li3 1 0.00170700 0.18788800 0.62550900 1.0
Li Li4 1 0.00024700 0.93603800 0.12574100 1.0
Li Li5 1 0.99858300 0.56206600 0.87472700 1.0
Li Li6 1 0.99995700 0.31441900 0.37420300 1.0
Li Li7 1 0.00004300 0.68558100 0.62579700 1.0
Cr Cr8 1 0.50022900 0.62485700 0.25016200 1.0
Cr Cr9 1 0.49977100 0.37514300 0.74983800 1.0
Fe Fe10 1 0.49981900 0.75003700 0.00001900 1.0
Fe Fe11 1 0.49992000 0.12523500 0.24982200 1.0
Fe Fe12 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe13 1 0.50018100 0.24996300 0.99998100 1.0
Fe Fe14 1 0.50008000 0.87476500 0.75017800 1.0
Fe Fe15 1 0.50000000 0.00000000 0.50000000 1.0
O O16 1 0.27150400 0.59501600 0.56524300 1.0
O O17 1 0.72949600 0.90360200 0.43578500 1.0
O O18 1 0.26921200 0.34691400 0.06345000 1.0
O O19 1 0.73078800 0.65308600 0.93655000 1.0
O O20 1 0.72775800 0.27879800 0.68610400 1.0
O O21 1 0.27127100 0.97387900 0.81373700 1.0
O O22 1 0.27224200 0.72120200 0.31389600 1.0
O O23 1 0.72872900 0.02612100 0.18626300 1.0
O O24 1 0.27050400 0.09639800 0.56421500 1.0
O O25 1 0.72849600 0.40498400 0.43475700 1.0
O O26 1 0.27255500 0.84453500 0.06589100 1.0
O O27 1 0.72744500 0.15546500 0.93410900 1.0
O O28 1 0.27232400 0.47051900 0.81400500 1.0
O O29 1 0.27128100 0.22340400 0.31371100 1.0
O O30 1 0.72871900 0.77659600 0.68628900 1.0
O O31 1 0.72767600 0.52948100 0.18599500 1.0
