material

LiTaO3

ID:

mp-3666

DOI:

10.17188/1207210


Tags: Lithium tantalate

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
Unknown
Formation Energy / Atom
-3.145 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
7.18 g/cm3

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

Decomposes To
Stable
Band Gap
3.700 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 [161]
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]
InSb (mp-20012) <1 1 1> <0 0 1> 0.002 305.4
MgO (mp-1265) <1 1 1> <0 0 1> 0.002 94.0
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.002 94.0
GaSe (mp-1943) <0 0 1> <0 0 1> 0.002 164.4
CdTe (mp-406) <1 1 1> <0 0 1> 0.004 305.4
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.006 305.4
KCl (mp-23193) <1 1 1> <0 0 1> 0.012 70.5
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.015 23.5
C (mp-48) <0 0 1> <0 0 1> 0.018 164.4
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.019 281.9
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.021 141.0
SiC (mp-11714) <1 0 1> <1 0 0> 0.023 290.3
BN (mp-984) <0 0 1> <0 0 1> 0.033 70.5
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.044 305.4
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.046 117.5
CdS (mp-672) <1 0 1> <1 0 1> 0.047 228.9
WSe2 (mp-1821) <1 0 0> <1 1 0> 0.051 251.4
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.068 211.4
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.070 281.9
Mg (mp-153) <0 0 1> <0 0 1> 0.095 164.4
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.097 211.4
Te2W (mp-22693) <0 1 0> <1 0 0> 0.101 217.8
MgO (mp-1265) <1 0 0> <0 0 1> 0.102 375.9
GaN (mp-804) <0 0 1> <0 0 1> 0.103 281.9
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.108 141.0
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.108 352.4
GaN (mp-804) <1 0 1> <0 0 1> 0.110 328.9
GaN (mp-804) <1 0 0> <1 0 1> 0.114 152.6
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.121 305.4
TiO2 (mp-390) <0 0 1> <0 0 1> 0.132 258.4
Ni (mp-23) <1 1 1> <0 0 1> 0.136 281.9
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.137 281.9
TiO2 (mp-390) <1 0 0> <1 1 1> 0.151 255.8
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.162 164.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.163 164.4
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.164 281.9
LiNbO3 (mp-3731) <1 0 1> <1 0 1> 0.168 76.3
SiC (mp-7631) <0 0 1> <0 0 1> 0.171 211.4
TiO2 (mp-390) <1 0 1> <0 0 1> 0.173 281.9
SiC (mp-11714) <0 0 1> <0 0 1> 0.181 211.4
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.183 305.4
LiNbO3 (mp-3731) <1 1 1> <1 1 1> 0.186 127.9
LiNbO3 (mp-3731) <1 1 0> <1 1 0> 0.197 125.7
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.197 72.6
AlN (mp-661) <0 0 1> <0 0 1> 0.198 164.4
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.200 187.9
Cu (mp-30) <1 1 0> <0 0 1> 0.233 94.0
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.233 72.6
Fe2O3 (mp-24972) <1 1 0> <1 1 0> 0.234 125.7
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.235 234.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
223 51 78 -6 -0 0
51 223 78 6 0 0
78 78 257 0 0 0
-6 6 0 83 0 0
-0 0 0 0 83 -6
0 0 0 0 -6 86
Compliance Tensor Sij (10-12Pa-1)
5.1 -0.7 -1.3 0.4 0 0
-0.7 5.1 -1.3 -0.4 0 0
-1.3 -1.3 4.7 0 0 0
0.4 -0.4 0 12.1 0 0
0 0 0 0 12.1 0.8
0 0 0 0 0.8 11.7
Shear Modulus GV
83 GPa
Bulk Modulus KV
124 GPa
Shear Modulus GR
83 GPa
Bulk Modulus KR
122 GPa
Shear Modulus GVRH
83 GPa
Bulk Modulus KVRH
123 GPa
Elastic Anisotropy
0.05
Poisson's Ratio
0.22

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 3.11069 2.19635
2.19635 -2.19635 0.00000 3.11069 0.00000 0.00000
0.20901 0.20901 2.10015 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
2.94712 C/m2
Crystallographic Direction vmax
0.00000
1.00000
-0.50000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Li_sv O Ta_pv
Final Energy/Atom
-8.4370 eV
Corrected Energy
-88.5834 eV
-88.5834 eV = -84.3697 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 9537
  • 84226
  • 164259
  • 9540
  • 108874
  • 84579

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)