Li5Co7O12

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-756433 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Li5Co7O12

MP-ID

mp-756433

Elements

Sites

Density

5.0980

g/cm³

Volume

208.21

Å³

Cell a

5.0325

Cell b

5.0325

Cell c

9.6527

α Angle

85.24

β Angle

85.24

γ Angle

120.26

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
9.29	9.5180	12.5	(0,0,0,1)
18.65	4.7590	46.8	(0,0,0,2)
20.35	4.3639	25.1	(1,-1,0,0)
20.65	4.3010	7.2	(1,0,-1,0)
21.40	4.1516	14.9	(1,0,-1,1)
22.41	3.9668	6.6	(1,-1,0,1)
23.91	3.7223	34.3	(1,0,-1,-1)
25.83	3.4491	3.6	(1,0,-1,2)
27.74	3.2164	9.6	(1,-1,0,2)
28.13	3.1727	2.7	(0,0,0,3)
29.95	2.9832	3.6	(1,0,-1,-2)
32.55	2.7506	12.6	(1,0,-1,3)
34.97	2.5662	1.0	(1,-1,0,3)
35.81	2.5072	1.7	(2,-1,-1,0)
36.27	2.4766	11.7	(2,-1,-1,1)
36.35	2.4715	5.8	(1,1,-2,0)
37.59	2.3930	3.7	(1,0,-1,-3)
37.81	2.3795	13.7	(0,0,0,4)
37.87	2.3756	27.5	(2,-1,-1,-1)
38.13	2.3599	13.5	(1,1,-2,2)
39.15	2.3008	1.3	(1,1,-2,-1)
39.17	2.2997	1.5	(2,-1,-1,2)
40.58	2.2230	1.3	(1,0,-1,4)
41.38	2.1820	2.7	(2,-2,0,0)

Get direct link

Energy Properties

Formation Energy/atom

-1.45355

eV/atom

Energy/atom

-6.40581

eV/atom

Energy above Hull

0.2131

eV/atom

Uncorrected Energy

-5.5846

eV/atom

Volume/atom

8.68

Å³

c/a Ratio

1.9181

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0018

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.000010

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

1.0327

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5862

J/mol·K

Ω Parameter

0.4444

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.020%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0171

smaller = more stable mixing

VEC

4.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.320

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9400

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.369

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (2)

aaabzhzy aaaczzmc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-756433

Reference Citation

The crystal structure and related material properties of Li5Co7O12 were obtained from the Materials Project database (MP-ID: mp-756433, 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_Li5Co7O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03246929
_cell_length_b   5.03246929
_cell_length_c   9.65268683
_cell_angle_alpha   85.24426836
_cell_angle_beta   85.24426836
_cell_angle_gamma   120.25770575
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Co7O12
_chemical_formula_sum   'Li5 Co7 O12'
_cell_volume   208.21176646
_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  0.83414900  0.66370700  0.75908200  1.0
  Li  Li1  1  0.66871200  0.83641500  0.24118400  1.0
  Li  Li2  1  0.33629300  0.16585100  0.24091800  1.0
  Li  Li3  1  0.16358500  0.33128800  0.75881600  1.0
  Li  Li4  1  0.08249000  0.91751000  0.00000000  1.0
  Co  Co5  1  0.91901100  0.08098900  0.50000000  1.0
  Co  Co6  1  0.00403900  0.51418000  0.24104200  1.0
  Co  Co7  1  0.74931900  0.25068100  0.00000000  1.0
  Co  Co8  1  0.48582000  0.99596100  0.75895800  1.0
  Co  Co9  1  0.58040300  0.41959700  0.50000000  1.0
  Co  Co10  1  0.41716900  0.58283100  0.00000000  1.0
  Co  Co11  1  0.25133100  0.74866900  0.50000000  1.0
  O  O12  1  0.04864800  0.24162900  0.11607300  1.0
  O  O13  1  0.75837100  0.95135200  0.88392700  1.0
  O  O14  1  0.88490600  0.39035800  0.61413300  1.0
  O  O15  1  0.60964200  0.11509400  0.38586700  1.0
  O  O16  1  0.69992700  0.52319400  0.11615500  1.0
  O  O17  1  0.47680600  0.30007300  0.88384500  1.0
  O  O18  1  0.52185000  0.70525300  0.61644800  1.0
  O  O19  1  0.29474700  0.47815000  0.38355200  1.0
  O  O20  1  0.39801400  0.87334400  0.11249900  1.0
  O  O21  1  0.12665600  0.60198600  0.88750100  1.0
  O  O22  1  0.21994700  0.03183500  0.61830000  1.0
  O  O23  1  0.96816500  0.78005300  0.38170000  1.0

Get direct link