LiCr2O4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-771322 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

LiCr2O4

MP-ID

mp-771322

Elements

Sites

Density

4.2770

g/cm³

Volume

271.67

Å³

Cell a

5.7841

Cell b

5.7841

Cell c

9.3766

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
18.93	4.6883	61.0	(0,0,0,2)
20.10	4.4182	100.0	(1,0,-1,1)
26.03	3.4229	31.4	(1,0,-1,2)
33.80	2.6517	32.0	(1,0,-1,3)
35.85	2.5046	13.4	(2,0,-2,0)
36.51	2.4614	51.9	(2,-1,-1,2)
37.16	2.4197	46.6	(2,0,-2,1)
38.40	2.3441	4.9	(0,0,0,4)
40.85	2.2091	41.2	(2,0,-2,2)
46.46	1.9545	57.6	(2,0,-2,3)
49.09	1.8558	4.9	(3,-1,-2,1)
50.09	1.8211	3.1	(2,-1,-1,4)
52.07	1.7563	1.4	(1,0,-1,5)
52.10	1.7555	8.3	(3,-1,-2,2)
52.10	1.7555	4.2	(3,-2,-1,2)
53.54	1.7115	13.5	(2,0,-2,4)
53.54	1.7115	6.8	(2,-2,0,4)
56.86	1.6194	12.2	(3,-1,-2,3)
56.86	1.6194	6.1	(3,-2,-1,3)
58.70	1.5729	11.7	(3,0,-3,2)
59.12	1.5628	1.8	(0,0,0,6)
61.80	1.5012	28.6	(2,0,-2,5)
61.80	1.5012	14.3	(2,-2,0,5)
64.44	1.4460	12.7	(2,2,-4,0)

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Energy Properties

Formation Energy/atom

-2.22010

eV/atom

Energy/atom

-8.07823

eV/atom

Energy above Hull

0.0617

eV/atom

Uncorrected Energy

-7.1145

eV/atom

Volume/atom

9.70

Å³

c/a Ratio

1.6211

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

20.0015

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.073620

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

1.5563

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.409%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0150

smaller = more stable mixing

VEC

4.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.671

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.521

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (1)

aaaecuck

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-771322

Reference Citation

The crystal structure and related material properties of LiCr2O4 were obtained from the Materials Project database (MP-ID: mp-771322, 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_LiCr2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78404533
_cell_length_b   5.78404533
_cell_length_c   9.37658000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999235
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCr2O4
_chemical_formula_sum   'Li4 Cr8 O16'
_cell_volume   271.66801184
_cell_formula_units_Z   4
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  0.33333300  0.66666700  0.89466300  1.0
  Li  Li1  1  0.00000000  0.00000000  0.99697200  1.0
  Li  Li2  1  0.00000000  0.00000000  0.49697200  1.0
  Li  Li3  1  0.66666700  0.33333300  0.39466300  1.0
  Cr  Cr4  1  0.17071000  0.82929000  0.21179300  1.0
  Cr  Cr5  1  0.33333300  0.66666700  0.48675900  1.0
  Cr  Cr6  1  0.17071000  0.34142000  0.21179300  1.0
  Cr  Cr7  1  0.65858000  0.82929000  0.21179300  1.0
  Cr  Cr8  1  0.34142000  0.17071000  0.71179300  1.0
  Cr  Cr9  1  0.66666700  0.33333300  0.98675900  1.0
  Cr  Cr10  1  0.82929000  0.65858000  0.71179300  1.0
  Cr  Cr11  1  0.82929000  0.17071000  0.71179300  1.0
  O  O12  1  0.16859200  0.83140800  0.60318000  1.0
  O  O13  1  0.04305700  0.52152900  0.34163800  1.0
  O  O14  1  0.33333300  0.66666700  0.10087900  1.0
  O  O15  1  0.00000000  0.00000000  0.30824500  1.0
  O  O16  1  0.00000000  0.00000000  0.80824500  1.0
  O  O17  1  0.16859200  0.33718400  0.60318000  1.0
  O  O18  1  0.47847100  0.95694300  0.34163800  1.0
  O  O19  1  0.47847100  0.52152900  0.34163800  1.0
  O  O20  1  0.33718400  0.16859200  0.10318000  1.0
  O  O21  1  0.66281600  0.83140800  0.60318000  1.0
  O  O22  1  0.52152900  0.47847100  0.84163800  1.0
  O  O23  1  0.52152900  0.04305700  0.84163800  1.0
  O  O24  1  0.66666700  0.33333300  0.60087900  1.0
  O  O25  1  0.83140800  0.66281600  0.10318000  1.0
  O  O26  1  0.95694300  0.47847100  0.84163800  1.0
  O  O27  1  0.83140800  0.16859200  0.10318000  1.0

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