material

LiNbO2
ID:

mp-3924
DOI:

10.17188/1207632

Tags: Lithium niobate(III) Lithium niobium(III) oxide Lithium dioxoniobate(III) Lithium niobium oxide (1/1/2)

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-2.694 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
5.53 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
1.579 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Electronic Structure

Topological data for ICSD ID 451 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
PbS (mp-21276) <1 1 1> <0 0 1> 0.003 186.9
PbSe (mp-2201) <1 1 1> <0 0 1> 0.003 67.3
Ag (mp-124) <1 1 1> <0 0 1> 0.005 29.9
GaP (mp-2490) <1 1 1> <0 0 1> 0.009 52.3
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.011 217.9
GaSb (mp-1156) <1 1 1> <0 0 1> 0.016 67.3
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.029 217.9
Mg (mp-153) <1 1 1> <1 1 1> 0.033 272.2
CdSe (mp-2691) <1 1 1> <0 0 1> 0.033 67.3
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.039 52.3
YVO4 (mp-19133) <1 1 0> <0 0 1> 0.042 261.7
Ge (mp-32) <1 1 1> <0 0 1> 0.043 231.8
Au (mp-81) <1 1 1> <0 0 1> 0.048 29.9
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.053 217.9
AlN (mp-661) <1 0 1> <1 0 0> 0.056 124.5
Mg (mp-153) <1 0 0> <1 1 0> 0.062 269.6
CaCO3 (mp-3953) <1 0 1> <1 1 1> 0.070 272.2
Cu (mp-30) <1 1 1> <0 0 1> 0.079 22.4
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.081 186.8
Si (mp-149) <1 1 1> <0 0 1> 0.084 52.3
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.086 224.3
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.092 52.3
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.096 201.9
SiC (mp-11714) <1 1 1> <1 0 0> 0.107 217.9
GaAs (mp-2534) <1 1 1> <0 0 1> 0.109 231.8
C (mp-48) <1 0 0> <0 0 1> 0.116 209.3
MoS2 (mp-1434) <1 0 1> <0 0 1> 0.117 276.6
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.119 89.7
NaCl (mp-22862) <1 0 0> <0 0 1> 0.121 261.7
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.123 217.9
SiC (mp-7631) <1 1 0> <1 1 0> 0.126 161.8
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.126 314.0
Cu (mp-30) <1 0 0> <0 0 1> 0.134 142.1
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.139 291.6
C (mp-66) <1 1 1> <0 0 1> 0.142 22.4
WS2 (mp-224) <1 0 1> <0 0 1> 0.143 186.9
C (mp-66) <1 1 0> <1 1 0> 0.145 53.9
InSb (mp-20012) <1 1 1> <0 0 1> 0.148 231.8
InP (mp-20351) <1 1 1> <0 0 1> 0.149 186.9
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.165 231.8
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.167 22.4
Te2W (mp-22693) <0 1 0> <0 0 1> 0.169 269.2
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.174 142.1
CdTe (mp-406) <1 1 1> <0 0 1> 0.176 231.8
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.178 269.2
Ag (mp-124) <1 0 0> <0 0 1> 0.186 119.6
LiGaO2 (mp-5854) <1 1 1> <1 0 1> 0.187 224.1
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.190 67.3
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.191 321.5
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.192 161.8
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
408 112 43 0 0 0
112 408 43 0 0 0
43 43 243 0 0 0
0 0 0 59 0 0
0 0 0 0 59 0
0 0 0 0 0 148
Compliance Tensor Sij (10-12Pa-1)
2.7 -0.7 -0.3 0 0 0
-0.7 2.7 -0.3 0 0 0
-0.3 -0.3 4.2 0 0 0
0 0 0 17 0 0
0 0 0 0 17 0
0 0 0 0 0 6.8
Shear Modulus GV
111 GPa
Bulk Modulus KV
161 GPa
Shear Modulus GR
90 GPa
Bulk Modulus KR
147 GPa
Shear Modulus GVRH
100 GPa
Bulk Modulus KVRH
154 GPa
Elastic Anisotropy
1.22
Poisson's Ratio
0.23

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
11.13 0.00 0.00
0.00 11.13 0.00
0.00 0.00 3.83
Dielectric Tensor εij (total)
19.77 0.00 0.00
0.00 19.77 0.00
0.00 0.00 9.85
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
8.70
Polycrystalline dielectric constant εpoly
(total)
16.46
Refractive Index n
2.95
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
YbScO2 (mp-769119) 0.1969 0.057 3
LiTiO2 (mp-764648) 0.2774 0.029 3
LiTiO2 (mp-755000) 0.1997 0.054 3
MgMoN2 (mp-864954) 0.1617 0.000 3
MgTa2N3 (mp-39105) 0.1826 0.000 3
Li24Mn7Cr5O36 (mp-770232) 0.4626 0.022 4
Li24Ti11CrO36 (mp-779775) 0.4630 0.010 4
Li4MnCrO6 (mp-770246) 0.4595 0.000 4
Li3Al2VO6 (mp-770102) 0.4562 0.027 4
Li4TiCrO6 (mp-769686) 0.4591 0.061 4
HfP (mp-9953) 0.2042 0.000 2
MoC (mp-567925) 0.0960 0.214 2
ZrAs (mp-1682) 0.2074 0.000 2
ZrP (mp-11345) 0.1989 0.000 2
TiSe (mp-1079888) 0.1640 0.178 2
Na6MnNi3(SbO6)2 (mp-1094109) 0.5263 0.005 5
Na (mp-999501) 0.3649 0.124 1
Xe (mp-979286) 0.6900 0.006 1
Sb (mp-632286) 0.6444 0.059 1
Bi (mp-23152) 0.7097 0.000 1
Te (mp-570459) 0.6364 0.044 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Li_sv Nb_pv O
Final Energy/Atom
-7.8194 eV
Corrected Energy
-65.3645 eV
-65.3645 eV = -62.5554 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 73110
  • 451
  • 75880
  • 42008
  • 300243
  • 73109
Submitted by
User remarks:
  • Lithium niobate(III)

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)