Li2Fe3NiO8
High-Entropy Materials HEAMP-ID: mp-776112 · Space group: P4_332 (#212)
Basic Information
Formula
Li2Fe3NiO8
MP-ID
mp-776112
Elements
4
Sites
56
Density
4.1840
g/cm³
Volume
584.37
ų
Cell a
8.3604
Å
Cell b
8.3604
Å
Cell c
8.3604
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4_332
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 |
|---|---|---|---|
| 18.38 | 4.8269 | 100.0 | (1,1,1) |
| 35.62 | 2.5208 | 48.7 | (3,1,1) |
| 37.26 | 2.4135 | 12.9 | (2,2,2) |
| 43.29 | 2.0901 | 55.2 | (4,0,0) |
| 47.40 | 1.9180 | 11.2 | (3,3,1) |
| 57.26 | 1.6090 | 20.4 | (5,1,1) |
| 62.88 | 1.4779 | 32.9 | (4,4,0) |
| 66.12 | 1.4132 | 14.2 | (5,3,1) |
| 74.41 | 1.2750 | 5.0 | (5,3,3) |
| 75.42 | 1.2604 | 7.4 | (6,2,2) |
| 79.41 | 1.2067 | 8.5 | (4,4,4) |
| 82.37 | 1.1707 | 7.5 | (5,5,1) |
Energy Properties
Formation Energy/atom
-1.56868
eV/atom
Energy/atom
-6.89666
eV/atom
Energy above Hull
0.0358
eV/atom
Uncorrected Energy
-5.8392
eV/atom
Volume/atom
10.44
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
56.0004
μB
Mag. Ordering
FM
Mag. Sites
16
Magnetization/Volume
0.095830
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000
High-Entropy Alloy Features
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
7.2722
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
41.027%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9685
smaller = more stable mixing
VEC
4.857
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.776
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-776112
Reference Citation
The crystal structure and related material properties of Li2Fe3NiO8 were obtained from the Materials Project database (MP-ID: mp-776112, 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_Li2Fe3NiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.36042800
_cell_length_b 8.36042800
_cell_length_c 8.36042800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Fe3NiO8
_chemical_formula_sum 'Li8 Fe12 Ni4 O32'
_cell_volume 584.36679884
_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 0.50135300 0.50135300 0.50135300 1.0
Li Li1 1 0.74864700 0.74864700 0.74864700 1.0
Li Li2 1 0.75135300 0.25135300 0.24864700 1.0
Li Li3 1 0.99864700 0.49864700 0.00135300 1.0
Li Li4 1 0.00135300 0.99864700 0.49864700 1.0
Li Li5 1 0.24864700 0.75135300 0.25135300 1.0
Li Li6 1 0.25135300 0.24864700 0.75135300 1.0
Li Li7 1 0.49864700 0.00135300 0.99864700 1.0
Fe Fe8 1 0.62786700 0.62213300 0.12500000 1.0
Fe Fe9 1 0.62500000 0.87213300 0.37786700 1.0
Fe Fe10 1 0.62213300 0.12500000 0.62786700 1.0
Fe Fe11 1 0.87786700 0.87500000 0.12786700 1.0
Fe Fe12 1 0.87500000 0.12786700 0.87786700 1.0
Fe Fe13 1 0.87213300 0.37786700 0.62500000 1.0
Fe Fe14 1 0.12786700 0.87786700 0.87500000 1.0
Fe Fe15 1 0.12500000 0.62786700 0.62213300 1.0
Fe Fe16 1 0.12213300 0.37500000 0.37213300 1.0
Fe Fe17 1 0.37786700 0.62500000 0.87213300 1.0
Fe Fe18 1 0.37500000 0.37213300 0.12213300 1.0
Fe Fe19 1 0.37213300 0.12213300 0.37500000 1.0
Ni Ni20 1 0.62500000 0.37500000 0.87500000 1.0
Ni Ni21 1 0.87500000 0.62500000 0.37500000 1.0
Ni Ni22 1 0.12500000 0.12500000 0.12500000 1.0
Ni Ni23 1 0.37500000 0.87500000 0.62500000 1.0
O O24 1 0.61889900 0.60167700 0.88357300 1.0
O O25 1 0.61642700 0.38110100 0.10167700 1.0
O O26 1 0.61308400 0.11308400 0.38691600 1.0
O O27 1 0.64832300 0.63110100 0.36642700 1.0
O O28 1 0.60167700 0.88357300 0.61889900 1.0
O O29 1 0.63691600 0.86308400 0.13691600 1.0
O O30 1 0.63357300 0.14832300 0.86889900 1.0
O O31 1 0.63110100 0.36642700 0.64832300 1.0
O O32 1 0.86889900 0.63357300 0.14832300 1.0
O O33 1 0.86642700 0.85167700 0.36889900 1.0
O O34 1 0.86308400 0.13691600 0.63691600 1.0
O O35 1 0.89832300 0.11642700 0.11889900 1.0
O O36 1 0.85167700 0.36889900 0.86642700 1.0
O O37 1 0.88691600 0.88691600 0.88691600 1.0
O O38 1 0.88357300 0.61889900 0.60167700 1.0
O O39 1 0.88110100 0.39832300 0.38357300 1.0
O O40 1 0.11889900 0.89832300 0.11642700 1.0
O O41 1 0.11642700 0.11889900 0.89832300 1.0
O O42 1 0.11308400 0.38691600 0.61308400 1.0
O O43 1 0.14832300 0.86889900 0.63357300 1.0
O O44 1 0.10167700 0.61642700 0.38110100 1.0
O O45 1 0.13691600 0.63691600 0.86308400 1.0
O O46 1 0.13357300 0.35167700 0.13110100 1.0
O O47 1 0.13110100 0.13357300 0.35167700 1.0
O O48 1 0.36889900 0.86642700 0.85167700 1.0
O O49 1 0.36642700 0.64832300 0.63110100 1.0
O O50 1 0.36308400 0.36308400 0.36308400 1.0
O O51 1 0.39832300 0.38357300 0.88110100 1.0
O O52 1 0.35167700 0.13110100 0.13357300 1.0
O O53 1 0.38691600 0.61308400 0.11308400 1.0
O O54 1 0.38357300 0.88110100 0.39832300 1.0
O O55 1 0.38110100 0.10167700 0.61642700 1.0
