Li2NbO3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-781626 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Li2NbO3

MP-ID

mp-781626

Elements

Sites

Density

4.4634

g/cm³

Volume

115.17

Å³

Cell a

5.1840

Cell b

5.1840

Cell c

5.2050

α Angle

78.79

β Angle

78.79

γ Angle

117.39

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
20.05	4.4292	17.2	(1,-1,0)
20.41	4.3515	100.0	(1,0,0)
22.62	3.9316	26.4	(1,0,1)
27.33	3.2634	49.6	(1,-1,1)
31.86	2.8086	10.4	(1,0,-1)
35.95	2.4979	5.8	(1,1,0)
36.20	2.4813	19.8	(1,0,2)
36.69	2.4497	10.9	(2,-1,1)
37.26	2.4134	5.3	(0,0,2)
39.49	2.2817	16.1	(2,0,1)
40.74	2.2146	2.6	(2,-2,0)
41.15	2.1937	29.1	(1,1,2)
41.50	2.1758	4.6	(2,0,0)
42.67	2.1192	4.2	(1,-1,2)
43.27	2.0910	49.8	(2,-1,-1)
45.04	2.0128	11.0	(2,-2,1)
46.18	1.9658	3.6	(2,0,2)
48.75	1.8680	9.0	(1,0,-2)
51.38	1.7782	8.7	(2,0,-1)
51.98	1.7592	2.5	(2,1,1)
53.85	1.7025	5.7	(3,-1,1)
53.93	1.7001	2.2	(1,0,3)
54.99	1.6698	7.2	(3,-2,0)
55.00	1.6695	7.2	(2,1,2)

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Energy Properties

Formation Energy/atom

-2.60691

eV/atom

Energy/atom

-7.40075

eV/atom

Energy above Hull

0.1000

eV/atom

Uncorrected Energy

-7.0573

eV/atom

Volume/atom

9.60

Å³

c/a Ratio

1.0041

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0102

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000090

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

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

3.1378

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.899%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1455

smaller = more stable mixing

VEC

3.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.707

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.451

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (2)

aaabzmnc aaadehum

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-781626

Reference Citation

The crystal structure and related material properties of Li2NbO3 were obtained from the Materials Project database (MP-ID: mp-781626, 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_Li2NbO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18395605
_cell_length_b   5.18395605
_cell_length_c   5.20499426
_cell_angle_alpha   78.78613817
_cell_angle_beta   78.78613817
_cell_angle_gamma   117.38668261
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2NbO3
_chemical_formula_sum   'Li4 Nb2 O6'
_cell_volume   115.17269347
_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  0.73710800  0.26289200  0.75000000  1.0
  Li  Li1  1  0.41992400  0.58007600  0.75000000  1.0
  Li  Li2  1  0.58007600  0.41992400  0.25000000  1.0
  Li  Li3  1  0.26289200  0.73710800  0.25000000  1.0
  Nb  Nb4  1  0.08427700  0.91572300  0.75000000  1.0
  Nb  Nb5  1  0.91572300  0.08427700  0.25000000  1.0
  O  O6  1  0.84024800  0.67906700  0.50377600  1.0
  O  O7  1  0.67906700  0.84024800  0.00377600  1.0
  O  O8  1  0.00000000  0.50000000  0.00000000  1.0
  O  O9  1  0.32093300  0.15975200  0.99622400  1.0
  O  O10  1  0.50000000  0.00000000  0.50000000  1.0
  O  O11  1  0.15975200  0.32093300  0.49622400  1.0

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