Li6Mn5CoO12

High-Entropy Materials HEA

MP-ID: mp-861685 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li6Mn5CoO12

MP-ID

mp-861685

Elements

Sites

Density

3.9803

g/cm³

Volume

236.65

Å³

Cell a

5.0711

Cell b

5.0698

Cell c

10.1511

α Angle

81.93

β Angle

84.62

γ Angle

66.44

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
17.66	5.0209	100.0	(0,0,2)
33.12	2.7051	15.9	(1,-1,-1)
33.88	2.6461	21.0	(1,-1,1)
35.77	2.5104	4.6	(0,0,4)
35.83	2.5063	6.5	(2,1,0)
35.83	2.5061	6.5	(1,2,1)
36.31	2.4744	5.8	(1,-1,-2)
37.70	2.3860	3.5	(1,-1,2)
38.40	2.3440	8.2	(2,1,2)
38.43	2.3424	8.2	(1,2,-1)
41.36	2.1831	12.7	(1,-1,-3)
41.94	2.1540	11.1	(1,2,3)
41.96	2.1530	11.2	(2,1,-2)
42.72	2.1168	2.3	(2,1,3)
42.75	2.1152	2.3	(1,2,-2)
43.23	2.0928	8.1	(1,-1,3)
48.53	1.8760	11.3	(2,1,4)
48.57	1.8744	11.3	(1,2,-3)
54.37	1.6875	7.9	(1,2,5)
54.40	1.6865	7.9	(2,1,-4)
54.86	1.6736	2.0	(0,0,6)
55.30	1.6613	3.6	(1,-1,-5)
57.81	1.5948	4.2	(1,-1,5)
60.09	1.5397	6.1	(3,0,1)

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Energy Properties

Formation Energy/atom

-2.03787

eV/atom

Energy/atom

-7.19506

eV/atom

Energy above Hull

0.0531

eV/atom

Uncorrected Energy

-6.4358

eV/atom

Volume/atom

9.86

Å³

c/a Ratio

2.0017

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.9925

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.059130

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

1.1524

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5807

J/mol·K

Ω Parameter

0.6204

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.803%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0980

smaller = more stable mixing

VEC

4.083

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.200

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8313

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabxdlb aaadpvpn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-861685

Reference Citation

The crystal structure and related material properties of Li6Mn5CoO12 were obtained from the Materials Project database (MP-ID: mp-861685, 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

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Raw CIF Data

# generated using pymatgen
data_Li6Mn5CoO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07112333
_cell_length_b   5.06984086
_cell_length_c   10.15107515
_cell_angle_alpha   81.92550895
_cell_angle_beta   84.61512410
_cell_angle_gamma   66.44206660
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li6Mn5CoO12
_chemical_formula_sum   'Li6 Mn5 Co1 O12'
_cell_volume   236.65463787
_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  0.36351900  0.04424500  0.75865200  1.0
  Li  Li1  1  0.63662800  0.95573500  0.24134200  1.0
  Li  Li2  1  0.03570100  0.71657900  0.75849900  1.0
  Li  Li3  1  0.96443500  0.28341900  0.24149700  1.0
  Li  Li4  1  0.29480500  0.62457500  0.24030000  1.0
  Li  Li5  1  0.70544200  0.37532600  0.75966800  1.0
  Mn  Mn6  1  0.49996600  0.00015000  0.50008100  1.0
  Mn  Mn7  1  0.33231300  0.33259300  0.99979700  1.0
  Mn  Mn8  1  0.66753600  0.66776000  0.99985800  1.0
  Mn  Mn9  1  0.16719100  0.66692900  0.49990700  1.0
  Mn  Mn10  1  0.83261400  0.33287000  0.50045000  1.0
  Co  Co11  1  0.00001500  0.00009000  0.99999300  1.0
  O  O12  1  0.18978800  0.93893200  0.61250000  1.0
  O  O13  1  0.81001100  0.06084200  0.38765400  1.0
  O  O14  1  0.04892500  0.31568100  0.88785600  1.0
  O  O15  1  0.95115200  0.68450500  0.11198600  1.0
  O  O16  1  0.14161200  0.39551800  0.38693300  1.0
  O  O17  1  0.85833000  0.60409200  0.61321800  1.0
  O  O18  1  0.27792900  0.01154600  0.11205100  1.0
  O  O19  1  0.72217000  0.98865300  0.88779300  1.0
  O  O20  1  0.52381500  0.27106100  0.61349100  1.0
  O  O21  1  0.47600500  0.72871900  0.38667800  1.0
  O  O22  1  0.38281900  0.65546400  0.88655300  1.0
  O  O23  1  0.61726700  0.34473800  0.11324400  1.0

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