LiCr2O5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-770687 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

LiCr2O5

MP-ID

mp-770687

Elements

Sites

Density

3.1468

g/cm³

Volume

403.01

Å³

Cell a

8.0005

Cell b

8.2782

Cell c

6.0850

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

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
15.40	5.7529	100.0	(1,1,0)
18.32	4.8433	66.5	(1,0,1)
21.25	4.1804	45.4	(1,1,1)
21.47	4.1391	11.5	(0,2,0)
22.22	4.0002	29.4	(2,0,0)
24.21	3.6762	48.2	(1,2,0)
24.72	3.6018	78.7	(2,1,0)
26.04	3.4224	35.9	(0,2,1)
28.36	3.1466	15.0	(1,2,1)
28.80	3.0995	15.6	(2,1,1)
29.36	3.0425	2.9	(0,0,2)
31.09	2.8764	45.9	(2,2,0)
33.31	2.6895	82.0	(1,1,2)
34.38	2.6086	28.5	(1,3,0)
34.49	2.6005	1.2	(2,2,1)
35.36	2.5384	7.7	(3,1,0)
36.66	2.4515	1.8	(0,2,2)
36.80	2.4426	2.5	(3,0,1)
37.13	2.4217	21.0	(2,0,2)
38.40	2.3439	46.7	(1,2,2)
38.43	2.3427	12.1	(3,1,1)
39.68	2.2714	12.7	(2,3,0)
40.23	2.2418	1.7	(3,2,0)
42.48	2.1280	7.9	(2,3,1)

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Energy Properties

Formation Energy/atom

-1.97094

eV/atom

Energy/atom

-7.71530

eV/atom

Energy above Hull

0.0945

eV/atom

Uncorrected Energy

-6.7862

eV/atom

Volume/atom

12.59

Å³

c/a Ratio

0.7606

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.9995

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.029770

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.625

Element Family

Metalloid-Nonmetal

Solute Fraction

0.375

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9003

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4847

J/mol·K

Ω Parameter

1.6936

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.305%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9911

smaller = more stable mixing

VEC

4.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.811

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8194

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.537

Family

O-rich Multi-Component

Matrix Element

O · 0.625

Related Tasks

Related computation task IDs (2)

aaabzgti aaadzgcx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-770687

Reference Citation

The crystal structure and related material properties of LiCr2O5 were obtained from the Materials Project database (MP-ID: mp-770687, 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_LiCr2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.00049000
_cell_length_b   8.27818000
_cell_length_c   6.08500500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCr2O5
_chemical_formula_sum   'Li4 Cr8 O20'
_cell_volume   403.00681618
_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  0.15483100  0.34137300  0.75000000  1.0
  Li  Li1  1  0.34516900  0.84137300  0.75000000  1.0
  Li  Li2  1  0.65483100  0.15862700  0.25000000  1.0
  Li  Li3  1  0.84516900  0.65862700  0.25000000  1.0
  Cr  Cr4  1  0.00000000  0.00000000  0.00000000  1.0
  Cr  Cr5  1  0.00000000  0.00000000  0.50000000  1.0
  Cr  Cr6  1  0.14545000  0.33369900  0.25000000  1.0
  Cr  Cr7  1  0.35455000  0.83369900  0.25000000  1.0
  Cr  Cr8  1  0.50000000  0.50000000  0.00000000  1.0
  Cr  Cr9  1  0.50000000  0.50000000  0.50000000  1.0
  Cr  Cr10  1  0.64545000  0.16630100  0.75000000  1.0
  Cr  Cr11  1  0.85455000  0.66630100  0.75000000  1.0
  O  O12  1  0.99226300  0.52287000  0.75000000  1.0
  O  O13  1  0.11797000  0.21684400  0.02263700  1.0
  O  O14  1  0.11797000  0.21684400  0.47736300  1.0
  O  O15  1  0.13224200  0.94596600  0.75000000  1.0
  O  O16  1  0.14966700  0.91120700  0.25000000  1.0
  O  O17  1  0.35033300  0.41120700  0.25000000  1.0
  O  O18  1  0.36775800  0.44596600  0.75000000  1.0
  O  O19  1  0.38203000  0.71684400  0.47736300  1.0
  O  O20  1  0.38203000  0.71684400  0.02263700  1.0
  O  O21  1  0.50773700  0.02287000  0.75000000  1.0
  O  O22  1  0.49226300  0.97713000  0.25000000  1.0
  O  O23  1  0.61797000  0.28315600  0.97736300  1.0
  O  O24  1  0.61797000  0.28315600  0.52263700  1.0
  O  O25  1  0.63224200  0.55403400  0.25000000  1.0
  O  O26  1  0.64966700  0.58879300  0.75000000  1.0
  O  O27  1  0.85033300  0.08879300  0.75000000  1.0
  O  O28  1  0.86775800  0.05403400  0.25000000  1.0
  O  O29  1  0.88203000  0.78315600  0.97736300  1.0
  O  O30  1  0.88203000  0.78315600  0.52263700  1.0
  O  O31  1  0.00773700  0.47713000  0.25000000  1.0

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