Li4CrFe3O8
High-Entropy Materials HEAMP-ID: mp-803131 · Space group: P-1 (#2)
Basic Information
Formula
Li4CrFe3O8
MP-ID
mp-803131
Elements
4
Sites
32
Density
4.1240
g/cm³
Volume
302.22
ų
Cell a
5.1960
Å
Cell b
5.9693
Å
Cell c
10.7561
Å
α Angle
106.06
°
β Angle
94.59
°
γ Angle
106.81
°
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 |
|---|---|---|---|
| 18.11 | 4.8983 | 100.0 | (1,0,0) |
| 35.23 | 2.5473 | 4.8 | (1,-2,-1) |
| 35.27 | 2.5447 | 14.3 | (0,0,4) |
| 35.28 | 2.5441 | 50.1 | (0,2,-3) |
| 36.69 | 2.4492 | 4.7 | (2,0,0) |
| 36.86 | 2.4383 | 15.6 | (1,-2,3) |
| 36.86 | 2.4383 | 4.3 | (1,0,-4) |
| 36.88 | 2.4374 | 12.5 | (0,2,1) |
| 42.72 | 2.1164 | 6.3 | (2,-2,-1) |
| 42.80 | 2.1128 | 27.0 | (1,0,4) |
| 42.82 | 2.1121 | 9.9 | (1,2,-3) |
| 46.79 | 1.9417 | 2.6 | (2,-2,3) |
| 46.80 | 1.9413 | 4.7 | (2,0,-4) |
| 46.85 | 1.9393 | 20.0 | (1,2,1) |
| 56.35 | 1.6328 | 2.1 | (3,0,0) |
| 56.40 | 1.6313 | 10.2 | (3,-2,-1) |
| 56.50 | 1.6288 | 4.7 | (2,0,4) |
| 56.52 | 1.6283 | 1.6 | (2,2,-3) |
| 61.95 | 1.4980 | 1.5 | (3,-2,3) |
| 61.96 | 1.4977 | 7.3 | (3,0,-4) |
| 62.04 | 1.4960 | 3.4 | (2,2,1) |
| 62.20 | 1.4925 | 2.3 | (1,-2,-5) |
| 62.21 | 1.4923 | 1.1 | (1,-4,2) |
| 62.25 | 1.4915 | 2.3 | (0,2,-7) |
Energy Properties
Formation Energy/atom
-0.94514
eV/atom
Energy/atom
-6.08780
eV/atom
Energy above Hull
1.1159
eV/atom
Uncorrected Energy
-5.1964
eV/atom
Volume/atom
9.44
ų
c/a Ratio
2.0701
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
32.4824
μB
Mag. Ordering
FM
Mag. Sites
18
Magnetization/Volume
0.107480
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-803131
Reference Citation
The crystal structure and related material properties of Li4CrFe3O8 were obtained from the Materials Project database (MP-ID: mp-803131, 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 5.19603200
_cell_length_b 5.96928931
_cell_length_c 10.75608964
_cell_angle_alpha 106.06308119
_cell_angle_beta 94.58705248
_cell_angle_gamma 106.80644288
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4CrFe3O8
_chemical_formula_sum 'Li8 Cr2 Fe6 O16'
_cell_volume 302.22246296
_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 0.99914600 0.74989100 0.49983800 1.0
Li Li1 1 0.00022800 0.37628600 0.24959000 1.0
Li Li2 1 0.00294100 0.12645000 0.74980400 1.0
Li Li3 1 0.00000000 0.50000000 0.00000000 1.0
Li Li4 1 0.00085400 0.25010900 0.50016200 1.0
Li Li5 1 0.99705900 0.87355000 0.25019600 1.0
Li Li6 1 0.99977200 0.62371400 0.75041000 1.0
Li Li7 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr8 1 0.50118600 0.31039400 0.87620600 1.0
Cr Cr9 1 0.49881400 0.68960600 0.12379400 1.0
Fe Fe10 1 0.49898900 0.06401700 0.37408900 1.0
Fe Fe11 1 0.50000000 0.43653900 0.62575400 1.0
Fe Fe12 1 0.50110600 0.81109400 0.87562100 1.0
Fe Fe13 1 0.50000000 0.56346100 0.37424600 1.0
Fe Fe14 1 0.49889400 0.18890600 0.12437900 1.0
Fe Fe15 1 0.50101100 0.93598300 0.62591100 1.0
O O16 1 0.27345300 0.90988500 0.93965400 1.0
O O17 1 0.72723800 0.21544500 0.81177700 1.0
O O18 1 0.27065800 0.65987100 0.43839800 1.0
O O19 1 0.72885200 0.96753000 0.31014900 1.0
O O20 1 0.72631500 0.59242300 0.06084400 1.0
O O21 1 0.27041000 0.28789800 0.18739100 1.0
O O22 1 0.27114800 0.03247000 0.68985100 1.0
O O23 1 0.72934200 0.34012900 0.56160200 1.0
O O24 1 0.27368500 0.40757700 0.93915600 1.0
O O25 1 0.72959000 0.71210200 0.81260900 1.0
O O26 1 0.27136300 0.15847900 0.43953400 1.0
O O27 1 0.72598100 0.46899800 0.30857200 1.0
O O28 1 0.27276200 0.78455500 0.18822300 1.0
O O29 1 0.27401900 0.53100200 0.69142800 1.0
O O30 1 0.72654700 0.09011500 0.06034600 1.0
O O31 1 0.72863700 0.84152100 0.56046600 1.0
