Li2Fe3CoO8
高熵材料 HEAMP-ID: mp-878729 · Space group: P4_132 (#213)
Basic Information
Formula
Li2Fe3CoO8
MP-ID
mp-878729
Elements
4
Sites
56
Density
4.1663
g/cm³
Volume
587.24
ų
Cell a
8.3741
Å
Cell b
8.3741
Å
Cell c
8.3741
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4_132
Point Group
432
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 12)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 18.35 | 4.8348 | 100.0 | (1,1,1) |
| 35.56 | 2.5249 | 49.0 | (3,1,1) |
| 37.19 | 2.4174 | 12.5 | (2,2,2) |
| 43.21 | 2.0935 | 56.0 | (4,0,0) |
| 47.32 | 1.9212 | 11.3 | (3,3,1) |
| 57.16 | 1.6116 | 20.4 | (5,1,1) |
| 62.77 | 1.4804 | 33.4 | (4,4,0) |
| 66.00 | 1.4155 | 14.2 | (5,3,1) |
| 74.27 | 1.2770 | 5.0 | (5,3,3) |
| 75.27 | 1.2625 | 7.2 | (6,2,2) |
| 79.26 | 1.2087 | 8.6 | (4,4,4) |
| 82.21 | 1.1726 | 7.5 | (7,1,1) |
Energy Properties
Formation Energy/atom
-1.63304
eV/atom
Energy/atom
-7.05769
eV/atom
Energy above Hull
0.0443
eV/atom
Uncorrected Energy
-6.0647
eV/atom
Volume/atom
10.49
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
59.9956
μB
Mag. Ordering
FM
Mag. Sites
16
Magnetization/Volume
0.102170
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1164
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.2815
J/mol·K
Ω Parameter
6.2572
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
41.062%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9701
smaller = more stable mixing
VEC
4.786
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.906
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8053
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-878729
Reference Citation
The crystal structure and related material properties of Li2Fe3CoO8 were obtained from the Materials Project database (MP-ID: mp-878729, 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_Li2Fe3CoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.37411700
_cell_length_b 8.37411700
_cell_length_c 8.37411700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Fe3CoO8
_chemical_formula_sum 'Li8 Fe12 Co4 O32'
_cell_volume 587.24195145
_cell_formula_units_Z 4
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 0.75240800 0.75240800 0.75240800 1.0
Li Li1 1 0.99759200 0.99759200 0.99759200 1.0
Li Li2 1 0.00240800 0.49759200 0.50240800 1.0
Li Li3 1 0.24759200 0.25240800 0.74759200 1.0
Li Li4 1 0.25240800 0.74759200 0.24759200 1.0
Li Li5 1 0.49759200 0.50240800 0.00240800 1.0
Li Li6 1 0.50240800 0.00240800 0.49759200 1.0
Li Li7 1 0.74759200 0.24759200 0.25240800 1.0
Fe Fe8 1 0.87737300 0.37500000 0.87262700 1.0
Fe Fe9 1 0.87500000 0.62737300 0.12262700 1.0
Fe Fe10 1 0.87262700 0.87737300 0.37500000 1.0
Fe Fe11 1 0.12737300 0.37737300 0.12500000 1.0
Fe Fe12 1 0.12500000 0.12737300 0.37737300 1.0
Fe Fe13 1 0.12262700 0.87500000 0.62737300 1.0
Fe Fe14 1 0.37737300 0.12500000 0.12737300 1.0
Fe Fe15 1 0.37500000 0.87262700 0.87737300 1.0
Fe Fe16 1 0.37262700 0.62262700 0.62500000 1.0
Fe Fe17 1 0.62737300 0.12262700 0.87500000 1.0
Fe Fe18 1 0.62500000 0.37262700 0.62262700 1.0
Fe Fe19 1 0.62262700 0.62500000 0.37262700 1.0
Co Co20 1 0.87500000 0.12500000 0.62500000 1.0
Co Co21 1 0.12500000 0.62500000 0.87500000 1.0
Co Co22 1 0.37500000 0.37500000 0.37500000 1.0
Co Co23 1 0.62500000 0.87500000 0.12500000 1.0
O O24 1 0.86924400 0.13359200 0.85290200 1.0
O O25 1 0.86640800 0.35290200 0.63075600 1.0
O O26 1 0.86308700 0.63691300 0.36308700 1.0
O O27 1 0.89709800 0.61640800 0.88075600 1.0
O O28 1 0.85290200 0.86924400 0.13359200 1.0
O O29 1 0.88691300 0.38691300 0.11308700 1.0
O O30 1 0.88359200 0.11924400 0.39709800 1.0
O O31 1 0.88075600 0.89709800 0.61640800 1.0
O O32 1 0.11924400 0.39709800 0.88359200 1.0
O O33 1 0.11640800 0.61924400 0.10290200 1.0
O O34 1 0.11308700 0.88691300 0.38691300 1.0
O O35 1 0.14709800 0.36924400 0.36640800 1.0
O O36 1 0.10290200 0.11640800 0.61924400 1.0
O O37 1 0.13691300 0.13691300 0.13691300 1.0
O O38 1 0.13359200 0.85290200 0.86924400 1.0
O O39 1 0.13075600 0.63359200 0.64709800 1.0
O O40 1 0.36924400 0.36640800 0.14709800 1.0
O O41 1 0.36640800 0.14709800 0.36924400 1.0
O O42 1 0.36308700 0.86308700 0.63691300 1.0
O O43 1 0.39709800 0.88359200 0.11924400 1.0
O O44 1 0.35290200 0.63075600 0.86640800 1.0
O O45 1 0.38691300 0.11308700 0.88691300 1.0
O O46 1 0.38359200 0.38075600 0.60290200 1.0
O O47 1 0.38075600 0.60290200 0.38359200 1.0
O O48 1 0.61924400 0.10290200 0.11640800 1.0
O O49 1 0.61640800 0.88075600 0.89709800 1.0
O O50 1 0.61308700 0.61308700 0.61308700 1.0
O O51 1 0.64709800 0.13075600 0.63359200 1.0
O O52 1 0.60290200 0.38359200 0.38075600 1.0
O O53 1 0.63691300 0.36308700 0.86308700 1.0
O O54 1 0.63359200 0.64709800 0.13075600 1.0
O O55 1 0.63075600 0.86640800 0.35290200 1.0
