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Li2CrCoO4

High-Entropy Materials HEA

MP-ID: mp-754115 · Space group: I-4m2 (#119)

Materials Project API

Basic Information

Formula
Li2CrCoO4
MP-ID
mp-754115
Elements
4
Sites
8
Density
4.5623
g/cm³
Volume
68.72
ų
Cell a
5.1478
Å
Cell b
5.1478
Å
Cell c
5.1478
Å
α Angle
134.32
°
β Angle
134.32
°
γ Angle
66.59
°
Space Group
I-4m2
Point Group
-42m
Crystal System
Tetragonal
Bravais Lattice
tI
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 17)
2θd (Å)Ihkl
24.56 3.6246 100.0 (1,0,0)
38.10 2.3620 18.1 (1,1,0)
38.64 2.3304 13.9 (2,1,-1)
41.99 2.1515 27.4 (2,2,-2)
45.39 1.9982 47.0 (1,-1,1)
52.28 1.7499 21.6 (1,0,1)
58.38 1.5808 11.6 (3,2,-2)
61.09 1.5169 6.9 (2,1,0)
63.54 1.4641 26.4 (3,1,-1)
66.13 1.4129 12.6 (0,0,2)
71.69 1.3164 3.7 (2,-1,1)
74.14 1.2790 4.4 (3,3,-2)
76.90 1.2397 9.0 (3,2,-1)
78.96 1.2125 5.3 (2,0,1)
79.30 1.2082 1.6 (3,0,0)
81.50 1.1810 11.5 (2,2,0)
89.06 1.0993 4.1 (1,0,2)
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Energy Properties

Formation Energy/atom
-1.97377
eV/atom
Energy/atom
-7.02329
eV/atom
Energy above Hull
0.1034
eV/atom
Uncorrected Energy
-6.2252
eV/atom
Volume/atom
8.59
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
5.0052
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.072830
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
1.2130
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.0849
J/mol·K
Ω Parameter
0.6808
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
40.798%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0710
smaller = more stable mixing
VEC
4.125
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-9.396
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8750
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)
aaabzgae aaadyjyf

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-754115
Reference Citation

The crystal structure and related material properties of Li2CrCoO4 were obtained from the Materials Project database (MP-ID: mp-754115, 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
Raw CIF Data 
# generated using pymatgen
data_Li2CrCoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14784448
_cell_length_b   5.14784448
_cell_length_c   5.14784448
_cell_angle_alpha   134.32015813
_cell_angle_beta   134.32015813
_cell_angle_gamma   66.58837544
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CrCoO4
_chemical_formula_sum   'Li2 Cr1 Co1 O4'
_cell_volume   68.72076963
_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  0.25000000  0.75000000  0.50000000  1.0
  Li  Li1  1  0.50000000  0.50000000  0.00000000  1.0
  Cr  Cr2  1  0.75000000  0.25000000  0.50000000  1.0
  Co  Co3  1  0.00000000  0.00000000  0.00000000  1.0
  O  O4  1  0.51799000  0.01799000  0.50000000  1.0
  O  O5  1  0.22469200  0.22469200  0.00000000  1.0
  O  O6  1  0.98201000  0.48201000  0.50000000  1.0
  O  O7  1  0.77530800  0.77530800  0.00000000  1.0
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