Li2CrO3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-770628 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Li2CrO3

MP-ID

mp-770628

Elements

Sites

Density

3.5683

g/cm³

Volume

211.97

Å³

Cell a

5.0940

Cell b

5.0152

Cell c

9.7614

α Angle

94.73

β Angle

80.65

γ Angle

120.52

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
18.42	4.8159	100.0	(0,0,2)
20.44	4.3448	13.3	(1,-1,0)
20.44	4.3447	13.3	(1,0,0)
20.56	4.3203	5.8	(0,1,0)
21.22	4.1869	3.9	(1,-1,1)
21.22	4.1869	3.9	(1,0,1)
22.56	3.9420	13.2	(0,1,1)
22.56	3.9418	13.2	(0,1,-1)
23.62	3.7673	3.0	(1,-1,-1)
23.62	3.7671	3.0	(1,0,-1)
25.61	3.4779	6.3	(1,0,2)
25.61	3.4779	6.3	(1,-1,2)
27.74	3.2160	2.2	(0,1,2)
27.74	3.2158	2.2	(0,1,-2)
29.56	3.0219	4.1	(1,-1,-2)
29.56	3.0218	4.1	(1,0,-2)
34.81	2.5770	2.4	(0,1,3)
34.82	2.5769	2.4	(0,1,-3)
35.73	2.5132	12.8	(2,-1,0)
36.41	2.4678	10.5	(1,-2,1)
36.41	2.4678	10.5	(1,1,1)
37.34	2.4080	1.4	(0,0,4)
37.58	2.3932	1.2	(2,-1,2)
37.92	2.3728	1.2	(1,-2,-1)

Get direct link

Energy Properties

Formation Energy/atom

-2.23461

eV/atom

Energy/atom

-6.95374

eV/atom

Energy above Hull

0.0217

eV/atom

Uncorrected Energy

-6.2771

eV/atom

Volume/atom

8.83

Å³

c/a Ratio

1.9162

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.037740

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

0.504

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (2)

aaabvkcz aaaeacdv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-770628

Reference Citation

The crystal structure and related material properties of Li2CrO3 were obtained from the Materials Project database (MP-ID: mp-770628, 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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Li2CrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09403766
_cell_length_b   5.01523100
_cell_length_c   9.76136757
_cell_angle_alpha   94.72906505
_cell_angle_beta   80.65368135
_cell_angle_gamma   120.52256415
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CrO3
_chemical_formula_sum   'Li8 Cr4 O12'
_cell_volume   211.97242982
_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  0.16768200  0.84298100  0.49901300  1.0
  Li  Li1  1  0.99912400  0.49884000  0.99984100  1.0
  Li  Li2  1  0.08424400  0.16793000  0.74978000  1.0
  Li  Li3  1  0.49974300  0.50069600  0.50001500  1.0
  Li  Li4  1  0.32393100  0.15745100  0.99895500  1.0
  Li  Li5  1  0.67613700  0.84198100  0.00100500  1.0
  Li  Li6  1  0.91538300  0.83205300  0.25036100  1.0
  Li  Li7  1  0.83316100  0.15748900  0.50086100  1.0
  Cr  Cr8  1  0.41289200  0.82543000  0.75022000  1.0
  Cr  Cr9  1  0.24573400  0.49191600  0.24982000  1.0
  Cr  Cr10  1  0.75430700  0.50830400  0.75001700  1.0
  Cr  Cr11  1  0.58702300  0.17460200  0.25003600  1.0
  O  O12  1  0.03757300  0.80600900  0.86448400  1.0
  O  O13  1  0.12916000  0.53124900  0.63745700  1.0
  O  O14  1  0.40197400  0.53049400  0.86256700  1.0
  O  O15  1  0.31030300  0.83185600  0.13872100  1.0
  O  O16  1  0.23163700  0.19438600  0.36448600  1.0
  O  O17  1  0.52172500  0.83207700  0.36124900  1.0
  O  O18  1  0.47847100  0.16807400  0.63884900  1.0
  O  O19  1  0.76860500  0.80616500  0.63585400  1.0
  O  O20  1  0.68987400  0.16800900  0.86127800  1.0
  O  O21  1  0.59787500  0.46852500  0.13710400  1.0
  O  O22  1  0.87124700  0.46966400  0.36240500  1.0
  O  O23  1  0.96219400  0.19382000  0.13562400  1.0

Get direct link