Li3Cr(NiO2)4
High-Entropy Materials HEAMP-ID: mp-756352 · Space group: C2/m (#12)
Basic Information
Formula
Li3Cr(NiO2)4
MP-ID
mp-756352
Elements
4
Sites
16
Density
5.0362
g/cm³
Volume
143.62
ų
Cell a
5.8735
Å
Cell b
5.8735
Å
Cell c
5.9018
Å
α Angle
59.82
°
β Angle
59.82
°
γ Angle
60.05
°
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 |
|---|---|---|---|
| 18.46 | 4.8071 | 82.0 | (1,1,1) |
| 18.47 | 4.8047 | 10.9 | (0,0,1) |
| 18.51 | 4.7931 | 16.4 | (1,0,0) |
| 21.33 | 4.1649 | 16.0 | (1,0,1) |
| 21.46 | 4.1399 | 4.2 | (1,1,0) |
| 30.29 | 2.9509 | 1.6 | (1,1,2) |
| 30.41 | 2.9391 | 1.7 | (1,-1,0) |
| 30.44 | 2.9367 | 6.6 | (2,1,1) |
| 30.45 | 2.9356 | 6.7 | (1,0,-1) |
| 35.73 | 2.5132 | 1.4 | (2,1,2) |
| 35.74 | 2.5125 | 2.6 | (1,0,2) |
| 35.81 | 2.5076 | 3.6 | (2,0,1) |
| 35.81 | 2.5072 | 22.2 | (1,-1,1) |
| 35.91 | 2.5006 | 3.2 | (2,2,1) |
| 35.93 | 2.4996 | 12.4 | (1,1,-1) |
| 35.95 | 2.4983 | 1.5 | (2,1,0) |
| 37.42 | 2.4035 | 15.8 | (2,2,2) |
| 37.43 | 2.4024 | 15.5 | (0,0,2) |
| 37.53 | 2.3966 | 30.5 | (2,0,0) |
| 43.46 | 2.0824 | 100.0 | (2,0,2) |
| 43.73 | 2.0700 | 49.0 | (2,2,0) |
| 47.51 | 1.9138 | 3.5 | (1,1,3) |
| 47.75 | 1.9045 | 7.8 | (3,1,1) |
| 47.77 | 1.9041 | 2.4 | (2,0,-1) |
Energy Properties
Formation Energy/atom
-1.65537
eV/atom
Energy/atom
-6.53563
eV/atom
Energy above Hull
0.0438
eV/atom
Uncorrected Energy
-5.4319
eV/atom
Volume/atom
8.98
ų
c/a Ratio
1.0048
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
8.9998
μB
Mag. Ordering
FM
Mag. Sites
5
Magnetization/Volume
0.062660
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
2.2330
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
39.640%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0029
smaller = more stable mixing
VEC
5.063
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.991
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8514
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-756352
Reference Citation
The crystal structure and related material properties of Li3Cr(NiO2)4 were obtained from the Materials Project database (MP-ID: mp-756352, 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_Li3Cr(NiO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87346856
_cell_length_b 5.87346856
_cell_length_c 5.90182771
_cell_angle_alpha 59.81624481
_cell_angle_beta 59.81624481
_cell_angle_gamma 60.05370825
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Cr(NiO2)4
_chemical_formula_sum 'Li3 Cr1 Ni4 O8'
_cell_volume 143.62299328
_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 0.00000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.50000000 0.00000000 0.00000000 1.0
Cr Cr3 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni4 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni5 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni6 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni7 1 0.50000000 0.00000000 0.50000000 1.0
O O8 1 0.26904900 0.26904900 0.24042400 1.0
O O9 1 0.26151700 0.73764400 0.76229400 1.0
O O10 1 0.73764400 0.26151700 0.76229400 1.0
O O11 1 0.75022300 0.75022300 0.27689800 1.0
O O12 1 0.24977700 0.24977700 0.72310200 1.0
O O13 1 0.26235600 0.73848300 0.23770600 1.0
O O14 1 0.73848300 0.26235600 0.23770600 1.0
O O15 1 0.73095100 0.73095100 0.75957600 1.0
