material

LiNbO3

ID:

mp-552588

DOI:

10.17188/1267574


Tags: Lithium niobate - paraelectric Lithium niobate

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
Non-magnetic
Formation Energy / Atom
-2.880 eV

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

Energy Above Hull / Atom
0.033 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
4.41 g/cm3

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

Decomposes To
LiNbO3
Band Gap
2.324 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
R3c [167]
Hall
-R 3 2"c
Point Group
3m
Crystal System
trigonal

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
NaCl (mp-22862) <1 1 1> <0 0 1> 0.000 168.3
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.002 288.6
C (mp-66) <1 1 1> <0 0 1> 0.005 288.6
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.010 288.6
WS2 (mp-224) <0 0 1> <0 0 1> 0.013 168.3
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.014 168.3
ZnO (mp-2133) <0 0 1> <0 0 1> 0.024 288.6
SiC (mp-11714) <1 0 1> <1 0 0> 0.029 293.0
ZrO2 (mp-2858) <0 1 0> <1 0 1> 0.040 308.4
Mg (mp-153) <1 1 0> <0 0 1> 0.046 144.3
CdS (mp-672) <0 0 1> <0 0 1> 0.047 288.6
Mg (mp-153) <0 0 1> <0 0 1> 0.048 168.3
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.048 192.4
GaN (mp-804) <0 0 1> <0 0 1> 0.072 168.3
ZnO (mp-2133) <1 0 1> <0 0 1> 0.085 336.7
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.085 48.1
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.102 144.3
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.106 192.4
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.109 73.3
LiTaO3 (mp-3666) <1 1 0> <1 1 0> 0.109 126.9
LiTaO3 (mp-3666) <1 1 1> <1 1 1> 0.111 129.2
LiTaO3 (mp-3666) <1 0 1> <1 0 1> 0.117 77.1
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.124 312.6
WSe2 (mp-1821) <1 0 0> <1 1 0> 0.124 253.8
BN (mp-984) <0 0 1> <0 0 1> 0.128 72.1
WS2 (mp-224) <1 0 1> <1 0 1> 0.139 231.3
KCl (mp-23193) <1 1 0> <0 0 1> 0.148 288.6
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.164 288.6
GaN (mp-804) <1 0 0> <1 0 1> 0.165 154.2
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.176 253.8
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.177 24.0
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.184 168.3
LiNbO3 (mp-3731) <1 0 1> <1 0 1> 0.185 77.1
KCl (mp-23193) <1 1 1> <0 0 1> 0.187 72.1
SiC (mp-7631) <0 0 1> <0 0 1> 0.191 312.6
LaF3 (mp-905) <0 0 1> <0 0 1> 0.193 312.6
LiNbO3 (mp-3731) <1 1 1> <1 1 1> 0.194 129.2
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.202 73.3
SiC (mp-11714) <0 0 1> <0 0 1> 0.203 312.6
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.204 288.6
ZnO (mp-2133) <1 0 0> <1 0 1> 0.208 154.2
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.210 73.3
LiNbO3 (mp-3731) <1 1 0> <1 1 0> 0.210 126.9
GaAs (mp-2534) <1 1 1> <0 0 1> 0.246 168.3
AlN (mp-661) <0 0 1> <0 0 1> 0.249 216.4
MgO (mp-1265) <1 1 1> <0 0 1> 0.260 96.2
GaN (mp-804) <1 1 0> <0 0 1> 0.263 144.3
SiC (mp-7631) <1 1 0> <0 0 1> 0.268 240.5
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.283 312.6
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.298 120.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
264 67 92 -30 -0 0
67 264 92 30 -0 -0
92 92 247 0 -0 0
-30 30 0 99 0 -0
-0 -0 -0 0 99 -30
0 -0 0 -0 -30 99
Compliance Tensor Sij (10-12Pa-1)
4.7 -0.9 -1.4 1.7 0 0
-0.9 4.7 -1.4 -1.7 0 0
-1.4 -1.4 5.1 0 0 0
1.7 -1.7 0 11.1 0 0
0 0 0 0 11.1 3.4
0 0 0 0 3.4 11.1
Shear Modulus GV
94 GPa
Bulk Modulus KV
142 GPa
Shear Modulus GR
87 GPa
Bulk Modulus KR
142 GPa
Shear Modulus GVRH
91 GPa
Bulk Modulus KVRH
142 GPa
Elastic Anisotropy
0.45
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
108
U Values
--
Pseudopotentials
VASP PAW: O Li_sv Nb_pv O Li_sv Nb_pv
Final Energy/Atom
-7.8247 eV
Corrected Energy
-82.4608 eV
-82.4608 eV = -78.2470 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 90744
  • 169692
  • 169693
  • 169694
  • 90743

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)