Li3Mn3NiO8

High-Entropy Materials HEA

MP-ID: mp-863332 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Li3Mn3NiO8

MP-ID

mp-863332

Elements

Sites

Density

4.2064

g/cm³

Volume

146.98

Å³

Cell a

5.9715

Cell b

5.9715

Cell c

5.8103

α Angle

61.37

β Angle

61.37

γ Angle

58.00

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
18.25	4.8606	100.0	(0,0,1)
34.58	2.5935	12.6	(2,2,1)
36.20	2.4812	25.2	(2,0,1)
36.99	2.4303	4.4	(0,0,2)
37.26	2.4133	7.6	(2,0,0)
37.34	2.4080	3.7	(2,2,2)
41.33	2.1846	24.2	(2,2,0)
44.17	2.0506	41.8	(2,0,2)
46.82	1.9403	7.6	(2,0,-1)
48.23	1.8868	3.9	(2,2,3)
54.69	1.6783	5.7	(2,2,-1)
56.82	1.6202	1.6	(0,0,3)
58.19	1.5854	8.9	(2,0,3)
61.84	1.5004	11.4	(2,0,-2)
62.32	1.4899	12.2	(4,2,2)
64.11	1.4525	5.4	(2,2,4)
64.36	1.4474	5.7	(2,-2,0)
64.44	1.4459	5.5	(4,2,1)
66.61	1.4039	4.2	(4,2,3)
67.52	1.3872	4.4	(2,-2,1)
72.28	1.3072	1.1	(2,2,-2)
72.68	1.3010	1.9	(4,2,0)
73.33	1.2911	1.5	(4,4,3)
75.17	1.2639	2.3	(4,0,1)

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Energy Properties

Formation Energy/atom

-1.91642

eV/atom

Energy/atom

-7.15487

eV/atom

Energy above Hull

0.0881

eV/atom

Uncorrected Energy

-6.2855

eV/atom

Volume/atom

9.80

Å³

c/a Ratio

0.9730

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.0050

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.081680

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.533

Element Family

Metalloid-Nonmetal

Solute Fraction

0.467

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1596

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6407

J/mol·K

Ω Parameter

0.9630

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.152%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0658

smaller = more stable mixing

VEC

4.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.395

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8365

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzfze aaadxhlc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-863332

Reference Citation

The crystal structure and related material properties of Li3Mn3NiO8 were obtained from the Materials Project database (MP-ID: mp-863332, 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_Li3Mn3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97147690
_cell_length_b   5.97147690
_cell_length_c   5.81025916
_cell_angle_alpha   61.36760431
_cell_angle_beta   61.36760431
_cell_angle_gamma   57.99680876
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Mn3NiO8
_chemical_formula_sum   'Li3 Mn3 Ni1 O8'
_cell_volume   146.98132525
_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  0.50000000  0.00000000  0.00000000  1.0
  Li  Li1  1  0.00000000  0.00000000  0.00000000  1.0
  Li  Li2  1  0.00000000  0.50000000  0.00000000  1.0
  Mn  Mn3  1  0.00000000  0.50000000  0.50000000  1.0
  Mn  Mn4  1  0.50000000  0.50000000  0.50000000  1.0
  Mn  Mn5  1  0.50000000  0.00000000  0.50000000  1.0
  Ni  Ni6  1  0.00000000  0.00000000  0.50000000  1.0
  O  O7  1  0.24096000  0.24096000  0.73888400  1.0
  O  O8  1  0.28593700  0.77033900  0.70338100  1.0
  O  O9  1  0.75885300  0.75885300  0.71933700  1.0
  O  O10  1  0.75904000  0.75904000  0.26111600  1.0
  O  O11  1  0.77033900  0.28593700  0.70338100  1.0
  O  O12  1  0.71406300  0.22966100  0.29661900  1.0
  O  O13  1  0.24114700  0.24114700  0.28066300  1.0
  O  O14  1  0.22966100  0.71406300  0.29661900  1.0

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