Li3Cr2(NiO4)2
High-Entropy Materials HEAMP-ID: mp-756976 · Space group: C2/m (#12)
Basic Information
Formula
Li3Cr2(NiO4)2
MP-ID
mp-756976
Elements
4
Sites
15
Density
4.3164
g/cm³
Volume
142.42
ų
Cell a
5.8234
Å
Cell b
5.8234
Å
Cell c
5.8398
Å
α Angle
60.65
°
β Angle
60.65
°
γ Angle
60.96
°
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 |
|---|---|---|---|
| 18.47 | 4.8043 | 100.0 | (1,0,0) |
| 18.47 | 4.8037 | 40.1 | (0,0,1) |
| 18.75 | 4.7319 | 20.9 | (1,1,1) |
| 35.68 | 2.5161 | 7.5 | (1,-1,1) |
| 35.84 | 2.5056 | 8.7 | (2,0,1) |
| 35.84 | 2.5053 | 12.1 | (1,0,2) |
| 35.85 | 2.5050 | 4.1 | (1,1,-1) |
| 36.00 | 2.4947 | 14.2 | (2,1,0) |
| 36.15 | 2.4847 | 12.7 | (2,1,2) |
| 36.31 | 2.4743 | 3.6 | (2,2,1) |
| 37.44 | 2.4022 | 13.1 | (2,0,0) |
| 37.44 | 2.4018 | 6.7 | (0,0,2) |
| 38.03 | 2.3659 | 5.9 | (2,2,2) |
| 43.59 | 2.0764 | 70.4 | (2,0,2) |
| 43.86 | 2.0642 | 34.7 | (2,2,0) |
| 47.47 | 1.9154 | 3.7 | (2,-1,0) |
| 47.60 | 1.9105 | 1.8 | (2,0,-1) |
| 47.60 | 1.9103 | 4.5 | (1,0,-2) |
| 47.84 | 1.9012 | 1.5 | (1,1,3) |
| 47.96 | 1.8967 | 3.2 | (3,1,1) |
| 48.21 | 1.8877 | 1.0 | (2,2,3) |
| 48.33 | 1.8832 | 3.9 | (3,2,2) |
| 57.44 | 1.6042 | 5.1 | (2,-1,2) |
| 57.55 | 1.6014 | 1.6 | (3,0,0) |
Energy Properties
Formation Energy/atom
-1.84968
eV/atom
Energy/atom
-6.92814
eV/atom
Energy above Hull
0.0920
eV/atom
Uncorrected Energy
-5.9564
eV/atom
Volume/atom
9.49
ų
c/a Ratio
1.0028
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
6.9979
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.049140
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.533
Element Family
Metalloid-Nonmetal
Solute Fraction
0.467
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1945
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.9307
J/mol·K
Ω Parameter
1.6978
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
41.136%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0362
smaller = more stable mixing
VEC
4.467
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.749
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8616
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-756976
Reference Citation
The crystal structure and related material properties of Li3Cr2(NiO4)2 were obtained from the Materials Project database (MP-ID: mp-756976, 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…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Li3Cr2(NiO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82340763
_cell_length_b 5.82340763
_cell_length_c 5.83980502
_cell_angle_alpha 60.65392491
_cell_angle_beta 60.65392491
_cell_angle_gamma 60.95581887
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Cr2(NiO4)2
_chemical_formula_sum 'Li3 Cr2 Ni2 O8'
_cell_volume 142.41678829
_cell_formula_units_Z 1
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 0.00000000 0.50000000 0.50000000 1.0
Li Li1 1 0.50000000 0.50000000 0.00000000 1.0
Li Li2 1 0.50000000 0.00000000 0.50000000 1.0
Cr Cr3 1 0.50000000 0.00000000 0.00000000 1.0
Cr Cr4 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni5 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni6 1 0.00000000 0.00000000 0.00000000 1.0
O O7 1 0.76977700 0.21212300 0.77342400 1.0
O O8 1 0.23022700 0.23022700 0.78329800 1.0
O O9 1 0.21212300 0.76977700 0.77342400 1.0
O O10 1 0.25137300 0.25137300 0.22963800 1.0
O O11 1 0.74862700 0.74862700 0.77036200 1.0
O O12 1 0.78787700 0.23022300 0.22657600 1.0
O O13 1 0.76977300 0.76977300 0.21670200 1.0
O O14 1 0.23022300 0.78787700 0.22657600 1.0
