Li4Cr3NiO8
High-Entropy Materials HEAMP-ID: mp-756061 · Space group: P-1 (#2)
Basic Information
Formula
Li4Cr3NiO8
MP-ID
mp-756061
Elements
4
Sites
32
Density
4.2332
g/cm³
Volume
290.63
ų
Cell a
5.1264
Å
Cell b
5.8907
Å
Cell c
10.6223
Å
α Angle
105.96
°
β Angle
85.46
°
γ Angle
73.09
°
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 |
|---|---|---|---|
| 18.37 | 4.8309 | 100.0 | (1,0,0) |
| 35.68 | 2.5163 | 13.9 | (1,2,1) |
| 35.71 | 2.5147 | 13.8 | (0,0,4) |
| 35.79 | 2.5089 | 13.6 | (0,2,-3) |
| 37.22 | 2.4154 | 4.5 | (2,0,0) |
| 37.35 | 2.4077 | 4.1 | (1,0,4) |
| 37.36 | 2.4068 | 4.1 | (1,2,-3) |
| 37.36 | 2.4067 | 4.1 | (0,2,1) |
| 43.29 | 2.0901 | 26.6 | (2,2,1) |
| 43.34 | 2.0876 | 26.6 | (1,0,-4) |
| 43.48 | 2.0815 | 26.3 | (1,-2,3) |
| 47.42 | 1.9170 | 4.5 | (2,2,-3) |
| 47.47 | 1.9154 | 4.4 | (2,0,4) |
| 47.51 | 1.9137 | 4.4 | (1,-2,-1) |
| 57.20 | 1.6104 | 4.6 | (3,2,1) |
| 57.21 | 1.6103 | 1.9 | (3,0,0) |
| 57.28 | 1.6085 | 4.6 | (2,0,-4) |
| 57.43 | 1.6045 | 4.6 | (2,-2,3) |
| 62.84 | 1.4788 | 7.0 | (3,2,-3) |
| 62.92 | 1.4771 | 7.0 | (3,0,4) |
| 62.98 | 1.4758 | 6.9 | (2,-2,-1) |
| 63.01 | 1.4752 | 7.2 | (1,2,5) |
| 63.13 | 1.4727 | 7.2 | (1,4,-2) |
| 63.15 | 1.4722 | 7.2 | (0,2,-7) |
Energy Properties
Formation Energy/atom
-2.17937
eV/atom
Energy/atom
-7.30179
eV/atom
Energy above Hull
0.0233
eV/atom
Uncorrected Energy
-6.4247
eV/atom
Volume/atom
9.08
ų
c/a Ratio
2.0721
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
19.9995
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.068820
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
1.2793
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
40.832%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0782
smaller = more stable mixing
VEC
4.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.044
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8514
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-756061
Reference Citation
The crystal structure and related material properties of Li4Cr3NiO8 were obtained from the Materials Project database (MP-ID: mp-756061, 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_Li4Cr3NiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12637721
_cell_length_b 5.89074329
_cell_length_c 10.62229171
_cell_angle_alpha 105.96370510
_cell_angle_beta 85.46103156
_cell_angle_gamma 73.09293087
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Cr3NiO8
_chemical_formula_sum 'Li8 Cr6 Ni2 O16'
_cell_volume 290.62546889
_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 0.99998600 0.12504300 0.74993900 1.0
Li Li1 1 0.00062400 0.00218900 0.99573500 1.0
Li Li2 1 0.99944500 0.24787800 0.50426900 1.0
Li Li3 1 0.00046400 0.37486200 0.24997300 1.0
Li Li4 1 0.00001900 0.62495000 0.74994600 1.0
Li Li5 1 0.00400800 0.49323500 0.99917400 1.0
Li Li6 1 0.99623600 0.75673600 0.50083600 1.0
Li Li7 1 0.99940300 0.87532000 0.25019500 1.0
Cr Cr8 1 0.50105600 0.31190000 0.37616100 1.0
Cr Cr9 1 0.50100300 0.55724900 0.87241600 1.0
Cr Cr10 1 0.50050300 0.43508400 0.12323200 1.0
Cr Cr11 1 0.49916700 0.69270000 0.62760500 1.0
Cr Cr12 1 0.49939400 0.81489300 0.37674700 1.0
Cr Cr13 1 0.49885900 0.93811200 0.12382100 1.0
Ni Ni14 1 0.49917200 0.06243800 0.87516200 1.0
Ni Ni15 1 0.50086300 0.18750300 0.62480300 1.0
O O16 1 0.27573400 0.08719100 0.31064500 1.0
O O17 1 0.73030800 0.03199100 0.43437700 1.0
O O18 1 0.27732500 0.34240600 0.81428600 1.0
O O19 1 0.73278000 0.29586700 0.94207900 1.0
O O20 1 0.72417100 0.16282800 0.18934800 1.0
O O21 1 0.26952200 0.21803400 0.06565100 1.0
O O22 1 0.27935100 0.46518600 0.56075900 1.0
O O23 1 0.73296900 0.42280800 0.69349300 1.0
O O24 1 0.27891700 0.58595300 0.31001300 1.0
O O25 1 0.72436500 0.53938000 0.44106500 1.0
O O26 1 0.26719800 0.82718500 0.80653000 1.0
O O27 1 0.72067200 0.78484100 0.93928900 1.0
O O28 1 0.27560300 0.71057700 0.05891900 1.0
O O29 1 0.26721200 0.95404900 0.55792500 1.0
O O30 1 0.72091100 0.66407400 0.18997000 1.0
O O31 1 0.72276300 0.90753700 0.68563800 1.0
