Li3CrO4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-770728 · Space group: P2 (#3)

Materials Project API

Basic Information

Formula

Li3CrO4

MP-ID

mp-770728

Elements

Sites

Density

3.2933

g/cm³

Volume

413.91

Å³

Cell a

5.7877

Cell b

5.8054

Cell c

12.6194

α Angle

77.47

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

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
15.31	5.7877	9.1	(1,0,0)
15.64	5.6671	53.1	(0,1,0)
16.93	5.2384	52.2	(1,0,1)
18.84	4.7107	11.2	(0,1,2)
21.06	4.2178	45.0	(1,0,2)
21.95	4.0492	1.2	(1,1,0)
22.02	4.0369	1.1	(1,1,1)
23.53	3.7816	36.5	(0,1,-2)
24.18	3.6812	44.7	(1,1,-1)
24.36	3.6535	60.0	(1,1,2)
26.62	3.3490	5.7	(1,0,3)
29.86	2.9920	19.0	(0,1,4)
31.77	2.8167	1.6	(0,2,2)
32.95	2.7188	9.9	(1,0,4)
34.57	2.5945	1.0	(1,2,1)
34.85	2.5741	14.0	(2,1,1)
35.27	2.5449	11.3	(1,2,0)
35.44	2.5327	2.2	(1,2,2)
36.09	2.4888	1.3	(0,1,-4)
36.31	2.4742	2.8	(2,1,-1)
37.45	2.4013	1.3	(1,2,-1)
37.79	2.3809	6.8	(1,2,3)
39.40	2.2869	4.2	(2,1,3)
39.41	2.2864	6.4	(1,1,-4)

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Energy Properties

Formation Energy/atom

-2.10568

eV/atom

Energy/atom

-6.50214

eV/atom

Energy above Hull

0.0745

eV/atom

Uncorrected Energy

-5.9088

eV/atom

Volume/atom

8.62

Å³

c/a Ratio

2.1804

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.014500

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

0.9743

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1005

J/mol·K

Ω Parameter

0.9032

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.353%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1638

smaller = more stable mixing

VEC

3.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.216

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8869

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.481

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (2)

aaabufrr aaadzojb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-770728

Reference Citation

The crystal structure and related material properties of Li3CrO4 were obtained from the Materials Project database (MP-ID: mp-770728, 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_Li3CrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78773700
_cell_length_b   5.80535100
_cell_length_c   12.61937145
_cell_angle_alpha   77.46853199
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3CrO4
_chemical_formula_sum   'Li18 Cr6 O24'
_cell_volume   413.90775189
_cell_formula_units_Z   6
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  0.49806800  0.00000000  0.00000000  1.0
  Li  Li1  1  0.97708600  0.00000000  0.00000000  1.0
  Li  Li2  1  0.21626800  0.00000000  0.50000000  1.0
  Li  Li3  1  0.71266600  0.00000000  0.50000000  1.0
  Li  Li4  1  0.73460300  0.16513600  0.16791300  1.0
  Li  Li5  1  0.22288900  0.17586300  0.15832600  1.0
  Li  Li6  1  0.95912200  0.33786200  0.33224200  1.0
  Li  Li7  1  0.96265200  0.15424200  0.66633700  1.0
  Li  Li8  1  0.47007800  0.50000000  0.00000000  1.0
  Li  Li9  1  0.46661100  0.17217200  0.66222400  1.0
  Li  Li10  1  0.72304400  0.33487200  0.83049400  1.0
  Li  Li11  1  0.21258400  0.50000000  0.50000000  1.0
  Li  Li12  1  0.72304400  0.66512800  0.16950600  1.0
  Li  Li13  1  0.46661100  0.82782800  0.33777600  1.0
  Li  Li14  1  0.96265200  0.84575800  0.33366300  1.0
  Li  Li15  1  0.95912200  0.66213800  0.66775800  1.0
  Li  Li16  1  0.22288900  0.82413700  0.84167400  1.0
  Li  Li17  1  0.73460300  0.83486400  0.83208700  1.0
  Cr  Cr18  1  0.45870500  0.30573600  0.33146600  1.0
  Cr  Cr19  1  0.94578400  0.50000000  0.00000000  1.0
  Cr  Cr20  1  0.22297200  0.30406300  0.83232000  1.0
  Cr  Cr21  1  0.73563000  0.50000000  0.50000000  1.0
  Cr  Cr22  1  0.22297200  0.69593700  0.16768000  1.0
  Cr  Cr23  1  0.45870500  0.69426400  0.66853400  1.0
  O  O24  1  0.69413900  0.10512100  0.32865400  1.0
  O  O25  1  0.74223300  0.26873100  0.00475900  1.0
  O  O26  1  0.23416000  0.10267000  0.33790700  1.0
  O  O27  1  0.46133300  0.42691300  0.18056700  1.0
  O  O28  1  0.98986300  0.10279100  0.82887900  1.0
  O  O29  1  0.94018900  0.27021300  0.50465300  1.0
  O  O30  1  0.99200000  0.43480500  0.15341100  1.0
  O  O31  1  0.44881800  0.10205600  0.83882800  1.0
  O  O32  1  0.47054600  0.27511100  0.48691500  1.0
  O  O33  1  0.21079700  0.72255300  0.01318000  1.0
  O  O34  1  0.68866200  0.56457300  0.34668400  1.0
  O  O35  1  0.22147700  0.57449000  0.31876500  1.0
  O  O36  1  0.22147700  0.42551000  0.68123500  1.0
  O  O37  1  0.68866200  0.43542700  0.65331600  1.0
  O  O38  1  0.21079700  0.27744700  0.98682000  1.0
  O  O39  1  0.47054600  0.72488900  0.51308500  1.0
  O  O40  1  0.44881800  0.89794400  0.16117200  1.0
  O  O41  1  0.99200000  0.56519500  0.84658900  1.0
  O  O42  1  0.94018900  0.72978700  0.49534700  1.0
  O  O43  1  0.98986300  0.89720900  0.17112100  1.0
  O  O44  1  0.46133300  0.57308700  0.81943300  1.0
  O  O45  1  0.23416000  0.89733000  0.66209300  1.0
  O  O46  1  0.74223300  0.73126900  0.99524100  1.0
  O  O47  1  0.69413900  0.89487900  0.67134600  1.0

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