LiCr2O4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1045536 · Space group: Imma (#74)

Materials Project API

Basic Information

Formula

LiCr2O4

MP-ID

mp-1045536

Elements

Sites

Density

3.9180

g/cm³

Volume

148.28

Å³

Cell a

5.9444

Cell b

5.9444

Cell c

5.9444

α Angle

120.89

β Angle

119.29

γ Angle

89.84

Space Group

Imma

Point Group

mmm

Crystal System

Orthorhombic

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
18.14	4.8901	100.0	(0,1,-1)
18.44	4.8116	64.6	(1,0,-1)
35.22	2.5481	17.9	(1,-2,1)
35.30	2.5424	9.8	(1,2,-2)
35.47	2.5311	8.6	(2,1,-2)
35.71	2.5146	19.7	(2,-1,-1)
36.76	2.4451	9.4	(0,2,-2)
37.38	2.4058	8.1	(2,0,-2)
42.98	2.1045	32.7	(2,2,-2)
43.11	2.0982	65.2	(2,-2,0)
46.62	1.9482	2.5	(1,-2,2)
46.94	1.9356	5.5	(0,3,-2)
47.33	1.9208	4.3	(3,0,-2)
47.77	1.9040	2.6	(2,-1,-2)
56.73	1.6227	10.1	(2,-3,1)
56.79	1.6212	5.2	(2,3,-3)
56.90	1.6182	3.0	(3,2,-3)
57.29	1.6082	5.9	(3,-2,-1)
57.46	1.6039	1.0	(3,0,-3)
61.77	1.5019	8.4	(2,-2,2)
62.51	1.4859	33.6	(4,0,-2)
63.45	1.4660	8.4	(2,-2,-2)
65.06	1.4337	3.0	(2,-3,2)
65.52	1.4247	4.1	(1,2,-4)

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Energy Properties

Formation Energy/atom

-2.19310

eV/atom

Energy/atom

-8.05122

eV/atom

Energy above Hull

0.0887

eV/atom

Uncorrected Energy

-7.0875

eV/atom

Volume/atom

10.59

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.067440

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

0.503

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (2)

aaachmrw aaaefndx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045536

Reference Citation

The crystal structure and related material properties of LiCr2O4 were obtained from the Materials Project database (MP-ID: mp-1045536, 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   5.94437067
_cell_length_b   5.94437067
_cell_length_c   5.94437067
_cell_angle_alpha   120.89308541
_cell_angle_beta   119.29340728
_cell_angle_gamma   89.84416680
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCr2O4
_chemical_formula_sum   'Li2 Cr4 O8'
_cell_volume   148.27987412
_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  0.00000000  0.50000000  0.50000000  1.0
  Li  Li1  1  0.50000000  0.50000000  0.00000000  1.0
  Cr  Cr2  1  0.50000000  0.50000000  0.50000000  1.0
  Cr  Cr3  1  0.00000000  0.00000000  0.00000000  1.0
  Cr  Cr4  1  0.50000000  0.00000000  0.00000000  1.0
  Cr  Cr5  1  0.50000000  0.00000000  0.50000000  1.0
  O  O6  1  0.29476600  0.75900500  0.53576100  1.0
  O  O7  1  0.73079400  0.74766300  0.51686900  1.0
  O  O8  1  0.72324400  0.75900500  0.96423900  1.0
  O  O9  1  0.26920600  0.78607400  0.01686900  1.0
  O  O10  1  0.27675600  0.24099500  0.03576100  1.0
  O  O11  1  0.26920600  0.25233700  0.48313100  1.0
  O  O12  1  0.73079400  0.21392600  0.98313100  1.0
  O  O13  1  0.70523400  0.24099500  0.46423900  1.0

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