Li3Mn(NiO3)2

High-Entropy Materials HEA

MP-ID: mp-867526 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Li3Mn(NiO3)2

MP-ID

mp-867526

Elements

Sites

Density

4.3269

g/cm³

Volume

221.93

Å³

Cell a

5.1207

Cell b

5.1207

Cell c

9.9740

α Angle

84.90

β Angle

84.90

γ Angle

58.54

Space Group

C2/c

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
17.88	4.9610	100.0	(0,0,2)
35.58	2.5233	16.8	(2,1,1)
35.87	2.5037	9.0	(1,-1,0)
36.21	2.4805	5.4	(0,0,4)
37.03	2.4276	1.3	(1,-1,1)
37.17	2.4188	23.0	(2,1,-1)
38.25	2.3532	3.7	(2,1,2)
40.35	2.2352	20.2	(1,-1,2)
41.20	2.1909	5.2	(2,1,-2)
42.84	2.1108	25.4	(2,1,3)
45.43	1.9962	3.3	(1,-1,3)
46.86	1.9387	17.0	(2,1,-3)
51.89	1.7621	16.0	(1,-1,4)
55.57	1.6537	1.9	(0,0,6)
56.18	1.6371	10.8	(2,1,5)
61.70	1.5034	9.5	(2,1,-5)
62.73	1.4812	4.9	(3,3,0)
63.71	1.4607	4.4	(3,3,2)
64.27	1.4493	10.2	(3,0,1)
65.32	1.4286	7.5	(3,0,-1)
67.86	1.3812	2.4	(3,3,-2)
67.93	1.3799	5.2	(1,-1,6)
69.27	1.3565	2.7	(3,0,3)
72.27	1.3073	2.3	(3,0,-3)

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Energy Properties

Formation Energy/atom

-1.75439

eV/atom

Energy/atom

-6.43246

eV/atom

Energy above Hull

0.0380

eV/atom

Uncorrected Energy

-5.5265

eV/atom

Volume/atom

9.25

Å³

c/a Ratio

1.9478

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.000000

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

1.1988

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9672

J/mol·K

Ω Parameter

1.3361

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.706%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0700

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.143

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8648

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzdoq aaadwumc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867526

Reference Citation

The crystal structure and related material properties of Li3Mn(NiO3)2 were obtained from the Materials Project database (MP-ID: mp-867526, 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_Li3Mn(NiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12067106
_cell_length_b   5.12067106
_cell_length_c   9.97400618
_cell_angle_alpha   84.89973014
_cell_angle_beta   84.89973014
_cell_angle_gamma   58.54271826
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Mn(NiO3)2
_chemical_formula_sum   'Li6 Mn2 Ni4 O12'
_cell_volume   221.93221652
_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  0.18631100  0.46889100  0.25533400  1.0
  Li  Li1  1  0.13457100  0.86542900  0.75000000  1.0
  Li  Li2  1  0.46889100  0.18631100  0.75533400  1.0
  Li  Li3  1  0.53110900  0.81368900  0.24466600  1.0
  Li  Li4  1  0.86542900  0.13457100  0.25000000  1.0
  Li  Li5  1  0.81368900  0.53110900  0.74466600  1.0
  Mn  Mn6  1  0.00000000  0.50000000  0.00000000  1.0
  Mn  Mn7  1  0.50000000  0.00000000  0.50000000  1.0
  Ni  Ni8  1  0.17110000  0.66329200  0.50029100  1.0
  Ni  Ni9  1  0.66329200  0.17110000  0.00029100  1.0
  Ni  Ni10  1  0.33670800  0.82890000  0.99970900  1.0
  Ni  Ni11  1  0.82890000  0.33670800  0.49970900  1.0
  O  O12  1  0.99185300  0.80859400  0.10769000  1.0
  O  O13  1  0.32561700  0.50507800  0.88802700  1.0
  O  O14  1  0.19140600  0.00814700  0.39231000  1.0
  O  O15  1  0.50507800  0.32561700  0.38802700  1.0
  O  O16  1  0.49492200  0.67438300  0.61197300  1.0
  O  O17  1  0.17493400  0.31010500  0.61051500  1.0
  O  O18  1  0.80859400  0.99185300  0.60769000  1.0
  O  O19  1  0.67438300  0.49492200  0.11197300  1.0
  O  O20  1  0.31010500  0.17493400  0.11051500  1.0
  O  O21  1  0.00814700  0.19140600  0.89231000  1.0
  O  O22  1  0.68989500  0.82506600  0.88948500  1.0
  O  O23  1  0.82506600  0.68989500  0.38948500  1.0

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