Li4Mn3Co2Ni3O16

高熵材料 HEA

MP-ID: mp-867541 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Mn3Co2Ni3O16

MP-ID

mp-867541

Elements

Sites

Density

4.5720

g/cm³

Volume

269.68

Å³

Cell a

5.8070

Cell b

5.7577

Cell c

9.2918

α Angle

90.00

β Angle

91.37

γ Angle

119.73

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
19.11	4.6441	100.0	(0,0,2)
19.81	4.4825	35.9	(1,0,-1)
20.05	4.4279	32.7	(1,-1,-1)
20.05	4.4277	32.7	(0,1,-1)
20.27	4.3801	31.8	(1,0,1)
20.29	4.3778	30.8	(1,-1,1)
20.29	4.3774	30.8	(0,1,1)
25.72	3.4634	11.6	(1,0,-2)
26.01	3.4262	11.7	(1,-1,-2)
26.01	3.4261	11.7	(0,1,-2)
26.37	3.3798	8.9	(1,-1,2)
26.37	3.3796	8.9	(0,1,2)
26.45	3.3696	9.3	(1,0,2)
33.55	2.6712	12.9	(1,0,-3)
33.84	2.6485	10.5	(1,-1,-3)
33.85	2.6485	10.5	(0,1,-3)
34.27	2.6164	11.0	(1,-1,3)
34.28	2.6163	11.0	(0,1,3)
34.41	2.6064	10.3	(1,0,3)
35.62	2.5204	10.7	(2,0,0)
35.92	2.5000	9.2	(2,-2,0)
35.93	2.4998	9.2	(0,2,0)
36.10	2.4881	16.9	(2,-1,-2)
36.10	2.4879	16.9	(1,1,-2)

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Energy Properties

Formation Energy/atom

-1.57487

eV/atom

Energy/atom

-6.78545

eV/atom

Energy above Hull

0.0867

eV/atom

Uncorrected Energy

-5.8249

eV/atom

Volume/atom

9.63

Å³

c/a Ratio

1.6001

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.0004

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.048210

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2649

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5164

J/mol·K

Ω Parameter

1.2451

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.013%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9921

smaller = more stable mixing

VEC

4.893

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.817

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzdpe aaaefyot

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867541

Reference Citation

The crystal structure and related material properties of Li4Mn3Co2Ni3O16 were obtained from the Materials Project database (MP-ID: mp-867541, 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_Li4Mn3Co2Ni3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.80695187
_cell_length_b   5.75767625
_cell_length_c   9.29181243
_cell_angle_alpha   90.00101108
_cell_angle_beta   91.37072431
_cell_angle_gamma   119.72655354
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Mn3Co2Ni3O16
_chemical_formula_sum   'Li4 Mn3 Co2 Ni3 O16'
_cell_volume   269.68181477
_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  0.33282300  0.66635500  0.89642600  1.0
  Li  Li1  1  0.99095000  0.99543400  0.99211400  1.0
  Li  Li2  1  0.99633800  0.99807300  0.49666200  1.0
  Li  Li3  1  0.66567800  0.33298700  0.39814100  1.0
  Mn  Mn4  1  0.17241400  0.83166700  0.21321400  1.0
  Mn  Mn5  1  0.17237100  0.34074500  0.21321100  1.0
  Mn  Mn6  1  0.34387400  0.17193300  0.71393500  1.0
  Co  Co7  1  0.34050200  0.67024800  0.48743900  1.0
  Co  Co8  1  0.67737000  0.33867600  0.98295000  1.0
  Ni  Ni9  1  0.66043200  0.83025700  0.21199000  1.0
  Ni  Ni10  1  0.82996400  0.66004600  0.71119400  1.0
  Ni  Ni11  1  0.82993900  0.16999800  0.71119800  1.0
  O  O12  1  0.17946300  0.83977100  0.59768800  1.0
  O  O13  1  0.04012200  0.52005000  0.33787800  1.0
  O  O14  1  0.31921300  0.65964100  0.10564900  1.0
  O  O15  1  0.01134400  0.00565400  0.30654200  1.0
  O  O16  1  0.00487100  0.00231900  0.80090700  1.0
  O  O17  1  0.17945000  0.33962800  0.59769000  1.0
  O  O18  1  0.46926900  0.95869900  0.34697800  1.0
  O  O19  1  0.46924700  0.51073200  0.34698000  1.0
  O  O20  1  0.32805800  0.16403700  0.10219600  1.0
  O  O21  1  0.66315400  0.83157700  0.59524800  1.0
  O  O22  1  0.51211600  0.47030400  0.84781400  1.0
  O  O23  1  0.51217000  0.04178200  0.84774300  1.0
  O  O24  1  0.66040600  0.33041300  0.60838400  1.0
  O  O25  1  0.84136300  0.66373500  0.09552500  1.0
  O  O26  1  0.95568000  0.47793500  0.84667800  1.0
  O  O27  1  0.84141900  0.17760300  0.09546500  1.0

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