Li3Co11O14

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-757926 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Li3Co11O14

MP-ID

mp-757926

Elements

Sites

Density

5.6900

g/cm³

Volume

260.63

Å³

Cell a

10.7723

Cell b

10.7723

Cell c

5.1330

α Angle

85.61

β Angle

85.61

γ Angle

152.47

Space Group

C2/m

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
8.45	10.4630	1.3	(1,-1,0)
16.95	5.2315	1.7	(2,-2,0)
18.25	4.8600	1.3	(0,0,1)
20.15	4.4077	6.0	(1,-1,1)
21.73	4.0894	11.6	(1,0,1)
22.32	3.9837	19.0	(2,-1,0)
24.88	3.5790	1.6	(2,-1,1)
25.01	3.5607	15.0	(2,-2,1)
25.54	3.4877	4.8	(3,-3,0)
28.16	3.1694	3.7	(3,-2,0)
30.22	2.9570	5.1	(1,0,-1)
34.28	2.6158	1.5	(4,-4,0)
36.70	2.4489	1.0	(2,0,1)
36.99	2.4300	20.3	(0,0,2)
37.00	2.4296	40.4	(4,-3,1)
37.05	2.4265	20.2	(1,1,0)
37.94	2.3716	3.3	(2,-1,2)
39.72	2.2695	3.1	(3,-1,1)
41.82	2.1600	1.0	(3,-2,2)
42.80	2.1130	100.0	(4,-3,-1)
43.40	2.0849	47.7	(1,1,2)
45.49	1.9938	2.0	(3,-3,2)
45.54	1.9918	2.0	(4,-2,0)
47.29	1.9220	1.9	(5,-5,1)

Get direct link

Energy Properties

Formation Energy/atom

-1.19018

eV/atom

Energy/atom

-6.67110

eV/atom

Energy above Hull

0.2847

eV/atom

Uncorrected Energy

-5.6841

eV/atom

Volume/atom

9.31

Å³

c/a Ratio

0.4765

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.2655

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.012530

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

0.9529

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9227

J/mol·K

Ω Parameter

0.7154

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.000%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9145

smaller = more stable mixing

VEC

5.643

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.534

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8674

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.348

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (1)

aaadalem

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-757926

Reference Citation

The crystal structure and related material properties of Li3Co11O14 were obtained from the Materials Project database (MP-ID: mp-757926, 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_Li3Co11O14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.77228581
_cell_length_b   10.77228581
_cell_length_c   5.13299769
_cell_angle_alpha   85.60996679
_cell_angle_beta   85.60996679
_cell_angle_gamma   152.47461779
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Co11O14
_chemical_formula_sum   'Li3 Co11 O14'
_cell_volume   260.63380393
_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  0.50000000  0.50000000  0.00000000  1.0
  Li  Li1  1  0.85849600  0.14150400  0.50000000  1.0
  Li  Li2  1  0.14150400  0.85849600  0.50000000  1.0
  Co  Co3  1  0.42859300  0.57140700  0.50000000  1.0
  Co  Co4  1  0.71465100  0.28534900  0.50000000  1.0
  Co  Co5  1  0.57140700  0.42859300  0.50000000  1.0
  Co  Co6  1  0.28534900  0.71465100  0.50000000  1.0
  Co  Co7  1  0.78610600  0.21389400  0.00000000  1.0
  Co  Co8  1  0.36070200  0.63929800  0.00000000  1.0
  Co  Co9  1  0.00000000  0.00000000  0.50000000  1.0
  Co  Co10  1  0.63929800  0.36070200  0.00000000  1.0
  Co  Co11  1  0.21389400  0.78610600  0.00000000  1.0
  Co  Co12  1  0.07082500  0.92917500  0.00000000  1.0
  Co  Co13  1  0.92917500  0.07082500  0.00000000  1.0
  O  O14  1  0.60293500  0.88642000  0.24883000  1.0
  O  O15  1  0.76758000  0.76758000  0.26919700  1.0
  O  O16  1  0.47085100  0.04119400  0.25194800  1.0
  O  O17  1  0.69550200  0.83028800  0.74166000  1.0
  O  O18  1  0.83028800  0.69550200  0.74166000  1.0
  O  O19  1  0.16971200  0.30449800  0.25834000  1.0
  O  O20  1  0.30449800  0.16971200  0.25834000  1.0
  O  O21  1  0.11358000  0.39706500  0.75117000  1.0
  O  O22  1  0.39706500  0.11358000  0.75117000  1.0
  O  O23  1  0.04119400  0.47085100  0.25194800  1.0
  O  O24  1  0.23242000  0.23242000  0.73080300  1.0
  O  O25  1  0.88642000  0.60293500  0.24883000  1.0
  O  O26  1  0.52914900  0.95880600  0.74805200  1.0
  O  O27  1  0.95880600  0.52914900  0.74805200  1.0

Get direct link