Li4Mn2Co3O10

高熵材料 HEA

MP-ID: mp-778482 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li4Mn2Co3O10

MP-ID

mp-778482

Elements

Sites

Density

4.5831

g/cm³

Volume

343.79

Å³

Cell a

6.4990

Cell b

7.6006

Cell c

7.7026

α Angle

94.61

β Angle

91.17

γ Angle

114.75

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
12.89	6.8692	80.0	(0,1,0)
18.44	4.8115	100.0	(1,0,-1)
18.85	4.7084	32.2	(1,-1,1)
23.21	3.8320	20.9	(0,0,2)
27.30	3.2667	13.8	(1,-2,-1)
27.38	3.2576	17.3	(1,1,1)
30.34	2.9457	9.4	(2,0,0)
30.53	2.9281	10.3	(2,-2,0)
33.28	2.6919	6.5	(0,2,-2)
35.89	2.5022	6.5	(2,-1,-2)
36.18	2.4828	4.0	(1,2,-1)
36.56	2.4579	10.5	(1,-3,1)
36.61	2.4545	10.2	(2,-1,2)
36.81	2.4416	9.9	(0,2,2)
37.38	2.4058	11.3	(2,0,-2)
38.09	2.3626	9.8	(1,-1,3)
38.28	2.3511	9.7	(2,-3,0)
38.44	2.3416	9.5	(1,2,1)
38.80	2.3211	5.1	(1,-1,-3)
39.27	2.2944	3.6	(1,0,3)
39.35	2.2897	3.2	(0,3,0)
40.86	2.2087	3.1	(1,1,-3)
41.45	2.1784	3.8	(1,-2,3)
43.22	2.0932	2.7	(2,1,-2)

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Energy Properties

Formation Energy/atom

-1.82002

eV/atom

Energy/atom

-6.91684

eV/atom

Energy above Hull

0.0516

eV/atom

Uncorrected Energy

-6.1211

eV/atom

Volume/atom

9.05

Å³

c/a Ratio

1.1852

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

18.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.052360

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.526

Element Family

Metalloid-Nonmetal

Solute Fraction

0.474

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1943

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9292

J/mol·K

Ω Parameter

0.5834

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.058%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0520

smaller = more stable mixing

VEC

4.474

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.588

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8615

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabumsk aaaeauih

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-778482

Reference Citation

The crystal structure and related material properties of Li4Mn2Co3O10 were obtained from the Materials Project database (MP-ID: mp-778482, 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_Li4Mn2Co3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.49895900
_cell_length_b   7.60064285
_cell_length_c   7.70257511
_cell_angle_alpha   94.60790720
_cell_angle_beta   91.16608380
_cell_angle_gamma   114.75277132
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Mn2Co3O10
_chemical_formula_sum   'Li8 Mn4 Co6 O20'
_cell_volume   343.79129869
_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  0.19028600  0.79428900  0.69908700  1.0
  Li  Li1  1  0.09863500  0.40650100  0.60171000  1.0
  Li  Li2  1  0.74085600  0.49160000  0.75165800  1.0
  Li  Li3  1  0.25914400  0.50840000  0.24834200  1.0
  Li  Li4  1  0.90136500  0.59349900  0.39829000  1.0
  Li  Li5  1  0.80971400  0.20571100  0.30091300  1.0
  Li  Li6  1  0.58966500  0.41183200  0.08765200  1.0
  Li  Li7  1  0.41033500  0.58816800  0.91234800  1.0
  Mn  Mn8  1  0.45305800  0.30144000  0.45472200  1.0
  Mn  Mn9  1  0.54694200  0.69856000  0.54527800  1.0
  Mn  Mn10  1  0.96126600  0.30317300  0.94987800  1.0
  Mn  Mn11  1  0.03873400  0.69682700  0.05012200  1.0
  Co  Co12  1  0.64624600  0.10113500  0.65264700  1.0
  Co  Co13  1  0.35375400  0.89886500  0.34735300  1.0
  Co  Co14  1  0.00000000  0.00000000  0.50000000  1.0
  Co  Co15  1  0.50000000  0.00000000  0.00000000  1.0
  Co  Co16  1  0.14835300  0.10074400  0.15108600  1.0
  Co  Co17  1  0.85164700  0.89925600  0.84891400  1.0
  O  O18  1  0.65813400  0.94913800  0.44258300  1.0
  O  O19  1  0.25106800  0.66835300  0.47205400  1.0
  O  O20  1  0.74893200  0.33164700  0.52794600  1.0
  O  O21  1  0.86209100  0.76256000  0.62820000  1.0
  O  O22  1  0.34186600  0.05086200  0.55741700  1.0
  O  O23  1  0.43184900  0.46309600  0.65189900  1.0
  O  O24  1  0.35257300  0.76353400  0.12530600  1.0
  O  O25  1  0.94532800  0.14138900  0.73143100  1.0
  O  O26  1  0.05467200  0.85861100  0.26856900  1.0
  O  O27  1  0.92624100  0.45479900  0.15509300  1.0
  O  O28  1  0.56815100  0.53690400  0.34810100  1.0
  O  O29  1  0.45121200  0.14153400  0.23524500  1.0
  O  O30  1  0.54878800  0.85846600  0.76475500  1.0
  O  O31  1  0.13790900  0.23744000  0.37180000  1.0
  O  O32  1  0.07375900  0.54520100  0.84490700  1.0
  O  O33  1  0.15107900  0.93904400  0.94103300  1.0
  O  O34  1  0.64742700  0.23646600  0.87469400  1.0
  O  O35  1  0.74965300  0.66572400  0.96428800  1.0
  O  O36  1  0.25034700  0.33427600  0.03571200  1.0
  O  O37  1  0.84892100  0.06095600  0.05896700  1.0

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