Li4Mn3Fe2Ni3O16

High-Entropy Materials HEA

MP-ID: mp-763223 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li4Mn3Fe2Ni3O16

MP-ID

mp-763223

Elements

Sites

Density

4.4413

g/cm³

Volume

275.31

Å³

Cell a

5.7839

Cell b

5.7912

Cell c

9.4615

α Angle

89.89

β Angle

90.52

γ Angle

119.69

Space Group

Point Group

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
18.76	4.7305	100.0	(0,0,0,2)
19.93	4.4551	22.4	(1,0,-1,-1)
19.96	4.4477	20.2	(0,1,-1,-1)
20.01	4.4364	22.8	(0,1,-1,1)
20.02	4.4352	24.7	(1,-1,0,-1)
20.09	4.4202	25.0	(1,0,-1,1)
20.13	4.4119	23.6	(1,-1,0,1)
25.74	3.4606	6.5	(1,0,-1,-2)
25.81	3.4516	8.3	(0,1,-1,-2)
25.83	3.4486	7.5	(1,-1,0,-2)
25.89	3.4410	7.5	(0,1,-1,2)
25.99	3.4281	7.4	(1,0,-1,2)
26.00	3.4268	7.2	(1,-1,0,2)
33.40	2.6826	8.8	(1,0,-1,-3)
33.49	2.6758	9.6	(0,1,-1,-3)
33.49	2.6757	8.8	(1,-1,0,-3)
33.59	2.6684	8.9	(0,1,-1,3)
33.69	2.6604	9.5	(1,-1,0,3)
33.70	2.6598	8.6	(1,0,-1,3)
35.69	2.5155	6.8	(0,2,-2,0)
35.74	2.5123	7.9	(2,0,-2,0)
35.89	2.5021	7.2	(2,-2,0,0)
36.15	2.4850	11.9	(1,1,-2,-2)
36.26	2.4774	13.9	(2,-1,-1,-2)

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Energy Properties

Formation Energy/atom

-1.66700

eV/atom

Energy/atom

-6.97306

eV/atom

Energy above Hull

0.0524

eV/atom

Uncorrected Energy

-5.9684

eV/atom

Volume/atom

9.83

Å³

c/a Ratio

1.6358

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

21.0018

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.076280

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

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

2.6820

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.050%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9948

smaller = more stable mixing

VEC

4.821

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.248

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaczwkk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-763223

Reference Citation

The crystal structure and related material properties of Li4Mn3Fe2Ni3O16 were obtained from the Materials Project database (MP-ID: mp-763223, 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_Li4Mn3Fe2Ni3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78387100
_cell_length_b   5.79115772
_cell_length_c   9.46148645
_cell_angle_alpha   89.89390337
_cell_angle_beta   90.52390276
_cell_angle_gamma   119.68650046
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Mn3Fe2Ni3O16
_chemical_formula_sum   'Li4 Mn3 Fe2 Ni3 O16'
_cell_volume   275.30688735
_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  0.33543400  0.67463000  0.88763100  1.0
  Li  Li1  1  0.00164700  0.99866000  0.99608000  1.0
  Li  Li2  1  0.00240500  0.99490600  0.49797500  1.0
  Li  Li3  1  0.67134200  0.33158900  0.39548400  1.0
  Mn  Mn4  1  0.17049500  0.33972600  0.21400600  1.0
  Mn  Mn5  1  0.66098800  0.83215900  0.21541200  1.0
  Mn  Mn6  1  0.82789000  0.16773500  0.71444900  1.0
  Fe  Fe7  1  0.32075700  0.65678100  0.49390200  1.0
  Fe  Fe8  1  0.66201100  0.34122400  0.98935300  1.0
  Ni  Ni9  1  0.16847500  0.82856900  0.21562800  1.0
  Ni  Ni10  1  0.33932500  0.17174100  0.71583200  1.0
  Ni  Ni11  1  0.83037900  0.66084100  0.71323400  1.0
  O  O12  1  0.15978200  0.31755400  0.60470700  1.0
  O  O13  1  0.48684600  0.51824800  0.33264200  1.0
  O  O14  1  0.33562000  0.66302500  0.10698300  1.0
  O  O15  1  0.99982200  0.00473600  0.30948800  1.0
  O  O16  1  0.98198300  0.98555500  0.80915500  1.0
  O  O17  1  0.67616500  0.83727700  0.60193900  1.0
  O  O18  1  0.03527800  0.49680500  0.34313600  1.0
  O  O19  1  0.47901500  0.95849000  0.33727300  1.0
  O  O20  1  0.83525900  0.16227400  0.10317200  1.0
  O  O21  1  0.15491900  0.82850000  0.60376700  1.0
  O  O22  1  0.52073500  0.04248300  0.83491500  1.0
  O  O23  1  0.96215300  0.48209100  0.83360900  1.0
  O  O24  1  0.68305200  0.34517400  0.60618700  1.0
  O  O25  1  0.32821800  0.18380900  0.09487300  1.0
  O  O26  1  0.52899400  0.49511800  0.83283500  1.0
  O  O27  1  0.84071200  0.68000100  0.10417500  1.0

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