LiCr2O4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-757391 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

LiCr2O4

MP-ID

mp-757391

Elements

Sites

Density

3.8921

g/cm³

Volume

149.27

Å³

Cell a

5.7951

Cell b

5.7951

Cell c

5.0874

α Angle

89.70

β Angle

89.70

γ Angle

60.89

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

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
17.75	4.9959	100.0	(1,1,-2,0)
30.86	2.8971	1.5	(2,1,-3,0)
35.28	2.5437	7.1	(0,0,0,2)
35.29	2.5432	14.9	(1,-1,0,1)
35.75	2.5119	1.3	(2,1,-3,-1)
35.95	2.4980	2.6	(2,2,-4,0)
39.66	2.2723	16.6	(1,1,-2,2)
39.72	2.2692	2.4	(2,0,-2,1)
39.82	2.2637	33.8	(2,0,-2,-1)
39.87	2.2613	1.2	(1,1,-2,-2)
47.44	1.9165	1.1	(2,1,-3,2)
51.09	1.7877	9.0	(2,2,-4,2)
51.18	1.7848	7.3	(3,1,-4,1)
51.35	1.7794	17.7	(3,1,-4,-1)
51.42	1.7769	3.8	(2,2,-4,-2)
63.33	1.4685	9.8	(1,-1,0,3)
63.35	1.4682	4.8	(2,-2,0,0)
66.24	1.4109	4.1	(2,0,-2,3)
66.36	1.4086	4.0	(3,-1,-2,0)
66.45	1.4069	3.9	(2,0,-2,-3)
67.09	1.3951	5.2	(4,2,-6,1)
67.30	1.3913	1.6	(4,2,-6,-1)
67.40	1.3895	2.6	(3,3,-6,-2)
74.64	1.2716	1.5	(2,-2,0,2)

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Energy Properties

Formation Energy/atom

-2.17434

eV/atom

Energy/atom

-8.03246

eV/atom

Energy above Hull

0.1075

eV/atom

Uncorrected Energy

-7.0687

eV/atom

Volume/atom

10.66

Å³

c/a Ratio

0.8779

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.067000

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

0.491

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (2)

aaabzdhx aaadxvbj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-757391

Reference Citation

The crystal structure and related material properties of LiCr2O4 were obtained from the Materials Project database (MP-ID: mp-757391, 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_LiCr2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.79505202
_cell_length_b   5.79505202
_cell_length_c   5.08743600
_cell_angle_alpha   89.70293104
_cell_angle_beta   89.70293104
_cell_angle_gamma   60.88940944
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCr2O4
_chemical_formula_sum   'Li2 Cr4 O8'
_cell_volume   149.26546120
_cell_formula_units_Z   2
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  0.85948100  0.14051900  0.25000000  1.0
  Li  Li1  1  0.14051900  0.85948100  0.75000000  1.0
  Cr  Cr2  1  0.38993800  0.14118500  0.75081300  1.0
  Cr  Cr3  1  0.61006200  0.85881500  0.24918700  1.0
  Cr  Cr4  1  0.85881500  0.61006200  0.74918700  1.0
  Cr  Cr5  1  0.14118500  0.38993800  0.25081300  1.0
  O  O6  1  0.73532400  0.96252100  0.57095900  1.0
  O  O7  1  0.50905100  0.78087300  0.90750300  1.0
  O  O8  1  0.26467600  0.03747900  0.42904100  1.0
  O  O9  1  0.78087300  0.50905100  0.40750300  1.0
  O  O10  1  0.96252100  0.73532400  0.07095900  1.0
  O  O11  1  0.49094900  0.21912700  0.09249700  1.0
  O  O12  1  0.21912700  0.49094900  0.59249700  1.0
  O  O13  1  0.03747900  0.26467600  0.92904100  1.0

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