Li7Co5O12

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-771155 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Li7Co5O12

MP-ID

mp-771155

Elements

Sites

Density

4.6849

g/cm³

Volume

189.72

Å³

Cell a

4.8580

Cell b

4.8580

Cell c

9.4209

α Angle

85.13

β Angle

85.13

γ Angle

120.02

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
9.53	9.2839	14.4	(0,0,0,1)
19.12	4.6420	100.0	(0,0,0,2)
21.12	4.2075	3.3	(1,-1,0,0)
21.36	4.1603	6.4	(1,0,-1,0)
22.09	4.0249	5.7	(1,0,-1,1)
23.21	3.8323	4.8	(1,-1,0,1)
24.71	3.6032	4.1	(1,0,-1,-1)
26.58	3.3541	3.3	(1,0,-1,2)
28.63	3.1175	2.6	(1,-1,0,2)
28.85	3.0946	1.6	(0,0,0,3)
30.91	2.8930	1.9	(1,0,-1,-2)
33.44	2.6798	1.4	(1,0,-1,3)
37.15	2.4200	1.1	(2,-1,-1,0)
37.59	2.3931	12.5	(1,1,-2,0)
37.60	2.3925	24.7	(2,-1,-1,1)
38.80	2.3210	4.1	(0,0,0,4)
39.27	2.2941	7.1	(2,-1,-1,-1)
39.32	2.2916	3.6	(1,1,-2,2)
45.50	1.9936	25.7	(1,1,-2,-2)
45.56	1.9911	51.2	(2,-1,-1,3)
49.79	1.8315	7.6	(2,-1,-1,-3)
49.87	1.8286	3.8	(1,1,-2,4)
59.77	1.5473	1.5	(0,0,0,6)
60.06	1.5404	4.7	(1,1,-2,-4)

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Energy Properties

Formation Energy/atom

-1.75745

eV/atom

Energy/atom

-6.27433

eV/atom

Energy above Hull

0.0039

eV/atom

Uncorrected Energy

-8.2074

eV/atom

Volume/atom

7.90

Å³

c/a Ratio

1.9393

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0381

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.010740

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

0.3680

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.303%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0887

smaller = more stable mixing

VEC

4.167

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

0.508

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (2)

aaabvkpf aaagbbta

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-771155

Reference Citation

The crystal structure and related material properties of Li7Co5O12 were obtained from the Materials Project database (MP-ID: mp-771155, 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_Li7Co5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85797043
_cell_length_b   4.85797043
_cell_length_c   9.42089645
_cell_angle_alpha   85.12784206
_cell_angle_beta   85.12784206
_cell_angle_gamma   120.01590890
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li7Co5O12
_chemical_formula_sum   'Li7 Co5 O12'
_cell_volume   189.71516409
_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  0.75517067  0.75517067  0.75654434  1.0
  Li  Li1  1  0.40670813  0.08066242  0.75621271  1.0
  Li  Li2  1  0.59329187  0.91933758  0.24378729  1.0
  Li  Li3  1  0.24482933  0.24482933  0.24345566  1.0
  Li  Li4  1  0.91933758  0.59329187  0.24378729  1.0
  Li  Li5  1  0.08066242  0.40670813  0.75621271  1.0
  Li  Li6  1  -0.00000000  0.00000000  0.00000000  1.0
  Co  Co7  1  0.66647851  0.33352149  0.00000000  1.0
  Co  Co8  1  0.50000000  0.50000000  0.50000000  1.0
  Co  Co9  1  0.16688133  0.83311867  0.50000000  1.0
  Co  Co10  1  0.33352149  0.66647851  0.00000000  1.0
  Co  Co11  1  0.83311867  0.16688133  0.50000000  1.0
  O  O12  1  0.53591622  0.20234798  0.39191965  1.0
  O  O13  1  0.32104749  0.96218950  0.11248296  1.0
  O  O14  1  0.60123231  0.60123231  0.11348630  1.0
  O  O15  1  0.03781050  0.67895251  0.88751704  1.0
  O  O16  1  0.79765202  0.46408378  0.60808035  1.0
  O  O17  1  0.39876769  0.39876769  0.88651370  1.0
  O  O18  1  0.13047498  0.13047498  0.61006393  1.0
  O  O19  1  0.67895251  0.03781050  0.88751704  1.0
  O  O20  1  0.46408378  0.79765202  0.60808035  1.0
  O  O21  1  0.86952502  0.86952502  0.38993607  1.0
  O  O22  1  0.20234798  0.53591622  0.39191965  1.0
  O  O23  1  0.96218950  0.32104749  0.11248296  1.0

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