Li4Cr3NiO8
High-Entropy Materials HEAMP-ID: mp-753765 · Space group: P-1 (#2)
Basic Information
Formula
Li4Cr3NiO8
MP-ID
mp-753765
Elements
4
Sites
32
Density
4.2099
g/cm³
Volume
292.23
ų
Cell a
5.1224
Å
Cell b
5.9116
Å
Cell c
10.6492
Å
α Angle
73.94
°
β Angle
76.19
°
γ Angle
73.22
°
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 | 4.8305 | 100.0 | (1,0,0) |
| 35.61 | 2.5211 | 14.1 | (0,2,-1) |
| 35.63 | 2.5200 | 13.9 | (0,0,4) |
| 35.64 | 2.5193 | 14.0 | (1,2,3) |
| 37.23 | 2.4153 | 4.5 | (2,0,0) |
| 37.23 | 2.4150 | 4.2 | (1,2,-1) |
| 37.27 | 2.4126 | 4.2 | (0,2,3) |
| 37.29 | 2.4115 | 4.2 | (1,0,4) |
| 43.27 | 2.0911 | 26.9 | (1,0,-4) |
| 43.29 | 2.0900 | 26.9 | (1,-2,1) |
| 43.30 | 2.0896 | 26.9 | (2,2,3) |
| 47.35 | 1.9199 | 4.5 | (2,2,-1) |
| 47.39 | 1.9182 | 4.5 | (1,-2,-3) |
| 47.43 | 1.9169 | 4.6 | (2,0,4) |
| 57.21 | 1.6103 | 4.7 | (2,0,-4) |
| 57.21 | 1.6102 | 1.9 | (3,0,0) |
| 57.25 | 1.6091 | 4.6 | (3,2,3) |
| 57.25 | 1.6091 | 4.6 | (2,-2,1) |
| 62.81 | 1.4795 | 7.1 | (3,2,-1) |
| 62.85 | 1.4785 | 7.1 | (2,-2,-3) |
| 62.88 | 1.4779 | 7.4 | (0,2,-5) |
| 62.88 | 1.4779 | 7.4 | (1,4,2) |
| 62.90 | 1.4775 | 7.1 | (3,0,4) |
| 62.94 | 1.4767 | 7.4 | (1,2,7) |
Energy Properties
Formation Energy/atom
-2.18014
eV/atom
Energy/atom
-7.30255
eV/atom
Energy above Hull
0.0226
eV/atom
Uncorrected Energy
-6.4254
eV/atom
Volume/atom
9.13
ų
c/a Ratio
2.0789
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
20.0021
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.068450
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-753765
Reference Citation
The crystal structure and related material properties of Li4Cr3NiO8 were obtained from the Materials Project database (MP-ID: mp-753765, 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 5.12241300
_cell_length_b 5.91160526
_cell_length_c 10.64917425
_cell_angle_alpha 73.94161920
_cell_angle_beta 76.18773004
_cell_angle_gamma 73.21516433
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Cr3NiO8
_chemical_formula_sum 'Li8 Cr6 Ni2 O16'
_cell_volume 292.23320153
_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 0.49570800 0.31670700 0.62522300 1.0
Li Li1 1 0.50358200 0.93298400 0.87560500 1.0
Li Li2 1 0.50429200 0.68329300 0.37477700 1.0
Li Li3 1 0.49641800 0.06701600 0.12439500 1.0
Li Li4 1 0.49850000 0.80908600 0.62629100 1.0
Li Li5 1 0.50098600 0.44098000 0.87452200 1.0
Li Li6 1 0.50150000 0.19091400 0.37370900 1.0
Li Li7 1 0.49901400 0.55902000 0.12547800 1.0
Cr Cr8 1 0.00142600 0.12469400 0.74999700 1.0
Cr Cr9 1 0.00000000 0.50000000 0.50000000 1.0
Cr Cr10 1 0.99857400 0.87530600 0.25000300 1.0
Cr Cr11 1 0.99969000 0.25189200 0.00056200 1.0
Cr Cr12 1 0.00000000 0.00000000 0.50000000 1.0
Cr Cr13 1 0.00031000 0.74810800 0.99943800 1.0
Ni Ni14 1 0.99955500 0.62477800 0.75044700 1.0
Ni Ni15 1 0.00044500 0.37522200 0.24955300 1.0
O O16 1 0.77303300 0.72090500 0.18441400 1.0
O O17 1 0.22700100 0.54078400 0.31624600 1.0
O O18 1 0.77299900 0.45921600 0.68375400 1.0
O O19 1 0.22696700 0.27909500 0.81558600 1.0
O O20 1 0.22467000 0.91160300 0.06570200 1.0
O O21 1 0.77533000 0.08839700 0.93429800 1.0
O O22 1 0.77224300 0.83863500 0.43650200 1.0
O O23 1 0.22563500 0.66261300 0.56259100 1.0
O O24 1 0.77221400 0.20933000 0.18465900 1.0
O O25 1 0.22558800 0.02941600 0.31659300 1.0
O O26 1 0.77441200 0.97058400 0.68340700 1.0
O O27 1 0.22778600 0.79067000 0.81534100 1.0
O O28 1 0.77084600 0.58858500 0.93807400 1.0
O O29 1 0.77436500 0.33738700 0.43740900 1.0
O O30 1 0.22915400 0.41141500 0.06192600 1.0
O O31 1 0.22775700 0.16136500 0.56349800 1.0
