Li2Cr2NiO6
High-Entropy Materials HEAMP-ID: mp-850867 · Space group: C2/m (#12)
Basic Information
Formula
Li2Cr2NiO6
MP-ID
mp-850867
Elements
4
Sites
33
Density
4.1488
g/cm³
Volume
327.28
ų
Cell a
7.8395
Å
Cell b
7.8395
Å
Cell c
5.9303
Å
α Angle
101.79
°
β Angle
101.79
°
γ Angle
67.90
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 18.15 | 4.8886 | 100.0 | (1,1,-1) |
| 35.71 | 2.5143 | 12.8 | (2,2,1) |
| 36.01 | 2.4942 | 22.5 | (2,-1,1) |
| 36.77 | 2.4443 | 4.1 | (2,2,-2) |
| 37.46 | 2.4009 | 3.3 | (1,1,2) |
| 37.52 | 2.3972 | 6.5 | (3,0,0) |
| 43.06 | 2.1008 | 20.9 | (3,3,0) |
| 43.51 | 2.0799 | 40.2 | (2,-1,-2) |
| 47.32 | 1.9210 | 7.1 | (4,1,-1) |
| 47.46 | 1.9158 | 3.1 | (0,0,3) |
| 56.47 | 1.6295 | 1.3 | (3,3,-3) |
| 56.64 | 1.6251 | 4.6 | (4,4,-1) |
| 57.18 | 1.6111 | 9.6 | (3,0,-3) |
| 62.41 | 1.4880 | 5.2 | (2,5,-2) |
| 62.41 | 1.4880 | 5.2 | (5,2,-2) |
| 62.68 | 1.4823 | 5.0 | (1,1,-4) |
| 63.34 | 1.4683 | 11.0 | (4,1,2) |
| 63.77 | 1.4594 | 5.4 | (3,-3,0) |
| 66.34 | 1.4091 | 4.1 | (5,2,1) |
| 66.64 | 1.4035 | 4.6 | (3,0,3) |
| 66.91 | 1.3984 | 4.3 | (4,-2,-1) |
| 74.85 | 1.2685 | 1.0 | (3,3,3) |
| 74.96 | 1.2669 | 1.5 | (4,1,-4) |
| 75.29 | 1.2622 | 2.3 | (5,-1,1) |
Energy Properties
Formation Energy/atom
-1.94579
eV/atom
Energy/atom
-7.27232
eV/atom
Energy above Hull
0.1050
eV/atom
Uncorrected Energy
-6.3031
eV/atom
Volume/atom
9.92
ų
c/a Ratio
0.7565
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
18.0003
μB
Mag. Ordering
FM
Mag. Sites
9
Magnetization/Volume
0.055000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.545
Element Family
Metalloid-Nonmetal
Solute Fraction
0.455
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1685
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.7151
J/mol·K
Ω Parameter
1.6315
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
41.259%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0301
smaller = more stable mixing
VEC
4.364
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.965
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8429
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-850867
Reference Citation
The crystal structure and related material properties of Li2Cr2NiO6 were obtained from the Materials Project database (MP-ID: mp-850867, 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
Loading 3D structure…
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Raw CIF Data
# generated using pymatgen
data_Li2Cr2NiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.83947575
_cell_length_b 7.83947583
_cell_length_c 5.93029647
_cell_angle_alpha 101.79403264
_cell_angle_beta 101.79403162
_cell_angle_gamma 67.90198671
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Cr2NiO6
_chemical_formula_sum 'Li6 Cr6 Ni3 O18'
_cell_volume 327.27616360
_cell_formula_units_Z 3
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 0.32218400 0.66714800 0.49867300 1.0
Li Li1 1 0.66714800 0.32218400 0.49867300 1.0
Li Li2 1 0.99839700 0.66826900 0.16666700 1.0
Li Li3 1 0.66826900 0.99839700 0.16666700 1.0
Li Li4 1 0.99951900 0.34448200 0.83466100 1.0
Li Li5 1 0.34448200 0.99951900 0.83466100 1.0
Cr Cr6 1 0.00477300 0.00477300 0.99051000 1.0
Cr Cr7 1 0.66189300 0.66189300 0.34282400 1.0
Cr Cr8 1 0.33103600 0.66777000 0.99269600 1.0
Cr Cr9 1 0.66777000 0.33103600 0.99269600 1.0
Cr Cr10 1 0.99889700 0.33563100 0.34063700 1.0
Cr Cr11 1 0.33563100 0.99889700 0.34063700 1.0
Ni Ni12 1 0.99502200 0.67164500 0.66666700 1.0
Ni Ni13 1 0.33333300 0.33333300 0.66666700 1.0
Ni Ni14 1 0.67164500 0.99502200 0.66666700 1.0
O O15 1 0.81987300 0.81987300 0.44154700 1.0
O O16 1 0.48892000 0.82834900 0.10758500 1.0
O O17 1 0.82834900 0.48892000 0.10758500 1.0
O O18 1 0.84679400 0.84679400 0.89178600 1.0
O O19 1 0.48776800 0.83670100 0.55730500 1.0
O O20 1 0.83670100 0.48776800 0.55730500 1.0
O O21 1 0.17774600 0.83831800 0.22574800 1.0
O O22 1 0.50455900 0.50455900 0.21713600 1.0
O O23 1 0.83831800 0.17774600 0.22574800 1.0
O O24 1 0.17889900 0.82996500 0.77602800 1.0
O O25 1 0.48225000 0.48225000 0.75254200 1.0
O O26 1 0.82996500 0.17889900 0.77602800 1.0
O O27 1 0.14283500 0.50531100 0.44134600 1.0
O O28 1 0.50531100 0.14283500 0.44134600 1.0
O O29 1 0.16210800 0.16210800 0.11619700 1.0
O O30 1 0.16135500 0.52383200 0.89198700 1.0
O O31 1 0.52383200 0.16135500 0.89198700 1.0
O O32 1 0.18441600 0.18441600 0.58079100 1.0
