LiMnO2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-779788 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

LiMnO2

MP-ID

mp-779788

Elements

Sites

Density

4.1333

g/cm³

Volume

452.58

Å³

Cell a

5.9447

Cell b

5.9935

Cell c

14.6073

α Angle

91.12

β Angle

89.91

γ Angle

119.56

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
18.20	4.8756	97.4	(0,1,1)
18.22	4.8680	92.3	(0,0,3)
21.15	4.2015	51.6	(1,0,2)
21.21	4.1889	51.1	(1,-1,-2)
29.74	3.0036	21.6	(1,1,0)
29.81	2.9970	20.9	(1,-1,4)
29.82	2.9959	21.3	(1,-2,0)
29.83	2.9954	21.0	(1,0,-4)
34.84	2.5750	8.7	(0,2,-1)
34.89	2.5716	11.5	(0,1,-5)
35.31	2.5416	15.0	(2,0,1)
35.36	2.5387	12.1	(2,-1,3)
35.41	2.5350	13.0	(2,-1,-3)
35.42	2.5342	14.3	(2,-2,-1)
36.77	2.4441	15.2	(2,0,-2)
36.82	2.4408	15.1	(2,-2,2)
36.87	2.4378	16.1	(0,2,2)
36.93	2.4340	15.2	(0,0,6)
42.17	2.1429	100.0	(0,2,-4)
43.06	2.1007	93.8	(2,0,4)
43.19	2.0944	93.6	(2,-2,-4)
46.61	1.9488	3.2	(2,1,-1)
46.71	1.9448	3.1	(2,0,-5)
46.71	1.9448	3.3	(2,-2,5)

Get direct link

Energy Properties

Formation Energy/atom

-2.11662

eV/atom

Energy/atom

-7.35833

eV/atom

Energy above Hull

0.0433

eV/atom

Uncorrected Energy

-6.5978

eV/atom

Volume/atom

9.43

Å³

c/a Ratio

2.4572

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

48.0015

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.106060

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

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.6341

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.823%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1060

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.097

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.480

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (1)

aaadzidn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-779788

Reference Citation

The crystal structure and related material properties of LiMnO2 were obtained from the Materials Project database (MP-ID: mp-779788, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_LiMnO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94467900
_cell_length_b   5.99346004
_cell_length_c   14.60724654
_cell_angle_alpha   91.11519273
_cell_angle_beta   89.90918413
_cell_angle_gamma   119.56442963
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMnO2
_chemical_formula_sum   'Li12 Mn12 O24'
_cell_volume   452.57833650
_cell_formula_units_Z   12
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  0.69070200  0.83237200  0.17215800  1.0
  Li  Li1  1  0.17630900  0.33942100  0.16612300  1.0
  Li  Li2  1  0.49248600  0.99417500  0.50076900  1.0
  Li  Li3  1  0.16059400  0.33201700  0.66633600  1.0
  Li  Li4  1  0.19923700  0.85099800  0.15886700  1.0
  Li  Li5  1  0.97719400  0.48416800  0.50087700  1.0
  Li  Li6  1  0.83155100  0.17958600  0.83090900  1.0
  Li  Li7  1  0.83460500  0.66576200  0.33376100  1.0
  Li  Li8  1  0.50787200  0.00782400  0.99830200  1.0
  Li  Li9  1  0.83329400  0.67174100  0.83168400  1.0
  Li  Li10  1  0.47573400  0.48341900  0.50884600  1.0
  Li  Li11  1  0.32820300  0.18061600  0.82461500  1.0
  Mn  Mn12  1  0.33377700  0.66754200  0.33339200  1.0
  Mn  Mn13  1  0.33688400  0.67737200  0.83175300  1.0
  Mn  Mn14  1  0.00436700  0.00601500  0.99867200  1.0
  Mn  Mn15  1  0.67607200  0.33864600  0.16644500  1.0
  Mn  Mn16  1  0.99078700  0.98994300  0.50038000  1.0
  Mn  Mn17  1  0.66345300  0.33195800  0.66647900  1.0
  Mn  Mn18  1  0.66351500  0.83248600  0.66660700  1.0
  Mn  Mn19  1  0.00611900  0.50695500  0.99962800  1.0
  Mn  Mn20  1  0.16264800  0.83170000  0.66557400  1.0
  Mn  Mn21  1  0.33416300  0.16755200  0.33261500  1.0
  Mn  Mn22  1  0.50519800  0.50593300  0.99978800  1.0
  Mn  Mn23  1  0.83447400  0.16678300  0.33275800  1.0
  O  O24  1  0.98647400  0.97796800  0.73842400  1.0
  O  O25  1  0.68737000  0.86451700  0.41034300  1.0
  O  O26  1  0.64655800  0.80920300  0.91981900  1.0
  O  O27  1  0.50207900  0.51914000  0.74814700  1.0
  O  O28  1  0.32554000  0.65010900  0.07199100  1.0
  O  O29  1  0.01281300  0.02466700  0.25996200  1.0
  O  O30  1  0.13841900  0.33690000  0.41339900  1.0
  O  O31  1  0.51023100  0.02731200  0.75379300  1.0
  O  O32  1  0.14085100  0.33563300  0.91874300  1.0
  O  O33  1  0.34240900  0.68681000  0.59404100  1.0
  O  O34  1  0.85305900  0.20302000  0.07734400  1.0
  O  O35  1  0.98240200  0.46965400  0.25464500  1.0
  O  O36  1  0.17296900  0.86058400  0.41132500  1.0
  O  O37  1  0.15946600  0.81042900  0.92229800  1.0
  O  O38  1  0.82126900  0.14225400  0.58555300  1.0
  O  O39  1  0.01954800  0.52778000  0.74784300  1.0
  O  O40  1  0.87248600  0.67956300  0.08171700  1.0
  O  O41  1  0.52992700  0.99587900  0.25054300  1.0
  O  O42  1  0.65560300  0.30801300  0.40334700  1.0
  O  O43  1  0.68740500  0.36452000  0.92938900  1.0
  O  O44  1  0.81192400  0.63685900  0.57894700  1.0
  O  O45  1  0.36309700  0.19891300  0.08087800  1.0
  O  O46  1  0.49861500  0.47789800  0.25245200  1.0
  O  O47  1  0.30703400  0.14017000  0.58352300  1.0

Get direct link