LiNb2O

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1025455 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

LiNb2O

MP-ID

mp-1025455

Elements

Sites

Density

5.7730

g/cm³

Volume

120.09

Å³

Cell a

2.8763

Cell b

2.8763

Cell c

16.7614

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
10.56	8.3807	100.0	(0,0,0,2)
21.20	4.1904	38.4	(0,0,0,4)
32.04	2.7936	26.8	(0,0,0,6)
36.06	2.4910	14.6	(1,0,-1,0)
36.47	2.4639	33.1	(1,0,-1,1)
37.67	2.3877	1.1	(1,0,-1,2)
39.61	2.2751	93.1	(1,0,-1,3)
42.21	2.1412	18.9	(1,0,-1,4)
45.36	1.9994	1.3	(1,0,-1,5)
49.00	1.8592	19.7	(1,0,-1,6)
53.05	1.7263	26.1	(1,0,-1,7)
54.77	1.6761	7.6	(0,0,0,10)
62.24	1.4916	10.9	(1,0,-1,9)
62.24	1.4916	5.5	(1,-1,0,9)
64.83	1.4382	5.5	(1,1,-2,0)
64.83	1.4382	11.1	(2,-1,-1,0)
65.90	1.4174	1.5	(1,1,-2,2)
65.90	1.4174	3.0	(2,-1,-1,2)
67.00	1.3968	2.4	(0,0,0,12)
67.33	1.3906	3.7	(1,0,-1,10)
69.05	1.3603	9.0	(2,-1,-1,4)
72.75	1.2999	1.1	(1,0,-1,11)
74.16	1.2787	4.7	(1,1,-2,6)
74.16	1.2787	9.4	(2,-1,-1,6)

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Energy Properties

Formation Energy/atom

-0.72451

eV/atom

Energy/atom

-7.48938

eV/atom

Energy above Hull

0.6864

eV/atom

Uncorrected Energy

-7.3176

eV/atom

Volume/atom

15.01

Å³

c/a Ratio

5.8274

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0131

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000110

μB/Å³

Elastic Properties

K_VRH

112.151

GPa

G_VRH

2.313

GPa

Young's Modulus E

6.892

GPa

Poisson Ratio ν

0.490

Pugh Ratio K/G

48.487

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

-6.933

Lame λ

110.609

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nb · 0.500

Element Family

4d-TM

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

3.3808

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

30.305%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9217

smaller = more stable mixing

VEC

3.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.841

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.434

Family

Nb-rich Multi-Component

Matrix Element

Nb · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-6.9330

Homogeneous Poisson ν

0.4900

Debye Temperature

89.7

Sound Velocity

724.2

m/s

Homogeneity

0.4900

Related Tasks

Related computation task IDs (1)

aaadxtsf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025455

Reference Citation

The crystal structure and related material properties of LiNb2O were obtained from the Materials Project database (MP-ID: mp-1025455, 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_LiNb2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.87631177
_cell_length_b   2.87631177
_cell_length_c   16.76141500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999480
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNb2O
_chemical_formula_sum   'Li2 Nb4 O2'
_cell_volume   120.09177157
_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  0.33333300  0.66666700  0.25000000  1.0
  Li  Li1  1  0.66666700  0.33333300  0.75000000  1.0
  Nb  Nb2  1  0.33333300  0.66666700  0.59449300  1.0
  Nb  Nb3  1  0.66666700  0.33333300  0.40550700  1.0
  Nb  Nb4  1  0.66666700  0.33333300  0.09449300  1.0
  Nb  Nb5  1  0.33333300  0.66666700  0.90550700  1.0
  O  O6  1  0.00000000  0.00000000  0.00000000  1.0
  O  O7  1  0.00000000  0.00000000  0.50000000  1.0

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