LiCr6O11

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-772581 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

LiCr6O11

MP-ID

mp-772581

Elements

Sites

Density

4.3292

g/cm³

Volume

379.66

Å³

Cell a

5.8211

Cell b

5.8211

Cell c

12.9374

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
13.69	6.4687	55.1	(0,0,0,2)
17.59	5.0413	10.8	(1,0,-1,0)
18.89	4.6972	49.6	(1,0,-1,1)
22.36	3.9763	51.3	(1,0,-1,2)
27.21	3.2770	22.5	(1,0,-1,3)
27.58	3.2344	14.9	(0,0,0,4)
30.72	2.9106	23.2	(2,-1,-1,0)
32.90	2.7223	100.0	(1,0,-1,4)
33.77	2.6543	20.1	(1,1,-2,2)
33.77	2.6543	40.3	(2,-1,-1,2)
35.62	2.5206	23.9	(2,0,-2,0)
35.62	2.5206	11.9	(2,-2,0,0)
36.31	2.4741	6.3	(2,0,-2,1)
36.31	2.4741	3.1	(2,-2,0,1)
38.32	2.3486	60.2	(2,0,-2,2)
39.13	2.3020	4.9	(1,0,-1,5)
41.50	2.1762	23.5	(2,0,-2,3)
41.75	2.1635	23.8	(2,-1,-1,4)
45.63	1.9882	1.9	(2,0,-2,4)
45.77	1.9825	2.7	(1,0,-1,6)
48.28	1.8851	10.3	(3,-1,-2,1)
49.89	1.8278	1.4	(2,1,-3,2)
49.89	1.8278	2.7	(3,-1,-2,2)
50.55	1.8055	4.1	(2,0,-2,5)

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Energy Properties

Formation Energy/atom

-2.15200

eV/atom

Energy/atom

-8.49949

eV/atom

Energy above Hull

0.0808

eV/atom

Uncorrected Energy

-7.4133

eV/atom

Volume/atom

10.55

Å³

c/a Ratio

2.2225

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

29.9994

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.079020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.611

Element Family

Metalloid-Nonmetal

Solute Fraction

0.389

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8277

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.8818

J/mol·K

Ω Parameter

3.2451

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.116%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9271

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.665

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7534

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.565

Family

O-rich Multi-Component

Matrix Element

O · 0.611

Related Tasks

Related computation task IDs (2)

aaabzgvt aaaeaxbd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-772581

Reference Citation

The crystal structure and related material properties of LiCr6O11 were obtained from the Materials Project database (MP-ID: mp-772581, 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_LiCr6O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.82114126
_cell_length_b   5.82114126
_cell_length_c   12.93740700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999162
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCr6O11
_chemical_formula_sum   'Li2 Cr12 O22'
_cell_volume   379.65942559
_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  0.33333300  0.66666700  0.25935400  1.0
  Li  Li1  1  0.66666700  0.33333300  0.75935400  1.0
  Cr  Cr2  1  0.99890100  0.49945100  0.99935000  1.0
  Cr  Cr3  1  0.33333300  0.66666700  0.74937100  1.0
  Cr  Cr4  1  0.00000000  0.00000000  0.14482300  1.0
  Cr  Cr5  1  0.00000000  0.00000000  0.35388100  1.0
  Cr  Cr6  1  0.00000000  0.00000000  0.64482300  1.0
  Cr  Cr7  1  0.00000000  0.00000000  0.85388100  1.0
  Cr  Cr8  1  0.50054900  0.00109900  0.99935000  1.0
  Cr  Cr9  1  0.50054900  0.49945100  0.99935000  1.0
  Cr  Cr10  1  0.49945100  0.50054900  0.49935000  1.0
  Cr  Cr11  1  0.66666700  0.33333300  0.24937100  1.0
  Cr  Cr12  1  0.49945100  0.99890100  0.49935000  1.0
  Cr  Cr13  1  0.00109900  0.50054900  0.49935000  1.0
  O  O14  1  0.15236000  0.84764000  0.74922300  1.0
  O  O15  1  0.17471900  0.82528100  0.42021100  1.0
  O  O16  1  0.17409000  0.82591000  0.07772600  1.0
  O  O17  1  0.33333300  0.66666700  0.58685200  1.0
  O  O18  1  0.33333300  0.66666700  0.91202300  1.0
  O  O19  1  0.17471900  0.34943700  0.42021100  1.0
  O  O20  1  0.15236000  0.30472100  0.74922300  1.0
  O  O21  1  0.17409000  0.34818100  0.07772600  1.0
  O  O22  1  0.30472100  0.15236000  0.24922300  1.0
  O  O23  1  0.65181900  0.82591000  0.07772600  1.0
  O  O24  1  0.65056300  0.82528100  0.42021100  1.0
  O  O25  1  0.34943700  0.17471900  0.92021100  1.0
  O  O26  1  0.34818100  0.17409000  0.57772600  1.0
  O  O27  1  0.69527900  0.84764000  0.74922300  1.0
  O  O28  1  0.82528100  0.65056300  0.92021100  1.0
  O  O29  1  0.66666700  0.33333300  0.08685200  1.0
  O  O30  1  0.66666700  0.33333300  0.41202300  1.0
  O  O31  1  0.84764000  0.69527900  0.24922300  1.0
  O  O32  1  0.82591000  0.65181900  0.57772600  1.0
  O  O33  1  0.82591000  0.17409000  0.57772600  1.0
  O  O34  1  0.82528100  0.17471900  0.92021100  1.0
  O  O35  1  0.84764000  0.15236000  0.24922300  1.0

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