Li2CrO3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-755602 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Li2CrO3

MP-ID

mp-755602

Elements

Sites

Density

3.4253

g/cm³

Volume

55.21

Å³

Cell a

5.1218

Cell b

5.1218

Cell c

2.9638

α Angle

90.00

β Angle

90.00

γ Angle

134.76

Space Group

Cmmm

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
18.77	4.7278	100.0	(1,-1,0)
24.48	3.6368	74.4	(1,0,0)
30.15	2.9638	5.2	(0,0,1)
35.76	2.5112	56.2	(1,-1,1)
36.51	2.4612	3.4	(2,-1,0)
38.07	2.3639	3.6	(2,-2,0)
39.21	2.2975	6.7	(1,0,1)
46.08	1.9699	25.9	(1,1,0)
48.05	1.8935	21.0	(2,-1,1)
49.31	1.8481	38.2	(2,-2,1)
50.17	1.8184	11.9	(2,0,0)
53.77	1.7049	1.5	(3,-2,0)
56.06	1.6406	1.7	(1,1,1)
58.57	1.5759	7.4	(3,-3,0)
59.65	1.5499	20.3	(2,0,1)
61.25	1.5133	1.7	(3,-1,0)
62.69	1.4819	8.6	(0,0,2)
62.89	1.4778	8.6	(3,-2,1)
66.07	1.4141	4.5	(1,-1,2)
67.29	1.3914	2.6	(3,-3,1)
68.35	1.3723	6.0	(1,0,2)
69.78	1.3478	21.7	(3,-1,1)
72.69	1.3008	2.5	(2,1,0)
74.22	1.2778	2.7	(4,-3,0)

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Energy Properties

Formation Energy/atom

-2.15355

eV/atom

Energy/atom

-6.87268

eV/atom

Energy above Hull

0.1028

eV/atom

Uncorrected Energy

-6.1960

eV/atom

Volume/atom

9.20

Å³

c/a Ratio

0.5787

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.036230

μB/Å³

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

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.9121

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.917%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1394

smaller = more stable mixing

VEC

3.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.996

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.450

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (2)

aaabzgtv aaadyaxq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-755602

Reference Citation

The crystal structure and related material properties of Li2CrO3 were obtained from the Materials Project database (MP-ID: mp-755602, 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_Li2CrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12174615
_cell_length_b   5.12174615
_cell_length_c   2.96378600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   134.75935795
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CrO3
_chemical_formula_sum   'Li2 Cr1 O3'
_cell_volume   55.20575325
_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  0.65400200  0.34599800  0.50000000  1.0
  Li  Li1  1  0.34599800  0.65400200  0.50000000  1.0
  Cr  Cr2  1  0.00000000  0.00000000  0.00000000  1.0
  O  O3  1  0.13517100  0.86482900  0.50000000  1.0
  O  O4  1  0.86482900  0.13517100  0.50000000  1.0
  O  O5  1  0.50000000  0.50000000  0.00000000  1.0

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