material

LiTiO2

ID:

mp-755000

DOI:

10.17188/1289665


Material Details

Final Magnetic Moment
0.219 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
-2.939 eV

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

Energy Above Hull / Atom
0.053 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
3.86 g/cm3

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

Decomposes To
LiTiO2
Band Gap
0.000 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
P63mc [186]
Hall
P 6c 2c
Point Group
6mm
Crystal System
hexagonal

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
BN (mp-984) <0 0 1> <0 0 1> 0.000 21.9
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.001 196.7
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.001 21.9
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.003 94.7
CdS (mp-672) <0 0 1> <0 0 1> 0.008 138.4
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.010 233.1
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.012 116.6
BN (mp-984) <1 0 1> <0 0 1> 0.015 80.1
MgO (mp-1265) <1 1 1> <0 0 1> 0.021 94.7
KP(HO2)2 (mp-23959) <1 1 1> <1 1 1> 0.021 156.0
NaCl (mp-22862) <1 1 1> <0 0 1> 0.023 225.9
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.027 284.1
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.027 225.9
Ge (mp-32) <1 0 0> <0 0 1> 0.030 233.1
AlN (mp-661) <1 1 0> <0 0 1> 0.030 189.4
SiC (mp-8062) <1 0 0> <0 0 1> 0.031 153.0
CaCO3 (mp-3953) <1 0 1> <0 0 1> 0.035 269.6
LiF (mp-1138) <1 0 0> <0 0 1> 0.035 116.6
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.036 94.7
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.037 116.6
TePb (mp-19717) <1 1 1> <0 0 1> 0.037 225.9
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.038 87.4
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.040 87.4
ZnO (mp-2133) <1 0 0> <1 0 0> 0.040 208.1
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.041 182.1
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.042 196.7
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.042 208.1
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.042 51.0
SiC (mp-11714) <1 1 1> <1 0 1> 0.043 275.5
LiF (mp-1138) <1 1 1> <0 0 1> 0.046 29.1
CaCO3 (mp-3953) <1 1 1> <0 0 1> 0.049 153.0
InAs (mp-20305) <1 1 1> <0 0 1> 0.050 65.6
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.054 183.7
GaAs (mp-2534) <1 0 0> <0 0 1> 0.055 233.1
GaSe (mp-1943) <0 0 1> <0 0 1> 0.058 51.0
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.060 247.7
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.062 65.6
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.065 218.6
GaSe (mp-1943) <1 0 1> <0 0 1> 0.065 138.4
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.068 87.4
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.068 138.4
CdTe (mp-406) <1 1 1> <0 0 1> 0.069 225.9
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.070 138.4
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.073 233.1
YAlO3 (mp-3792) <1 0 1> <1 0 1> 0.075 244.9
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.075 21.9
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.076 225.9
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.081 233.1
InP (mp-20351) <1 1 1> <0 0 1> 0.086 182.1
InSb (mp-20012) <1 1 1> <0 0 1> 0.086 225.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
289 105 34 0 -0 -0
105 289 34 0 -0 -0
34 34 252 0 0 -0
0 0 0 7 -0 0
-0 -0 0 -0 7 -0
-0 -0 -0 0 -0 92
Compliance Tensor Sij (10-12Pa-1)
4 -1.4 -0.3 0 0 0
-1.4 4 -0.3 0 0 0
-0.3 -0.3 4.1 0 0 0
0 0 0 151.9 0 0
0 0 0 0 151.9 0
0 0 0 0 0 10.9
Shear Modulus GV
65 GPa
Bulk Modulus KV
130 GPa
Shear Modulus GR
15 GPa
Bulk Modulus KR
127 GPa
Shear Modulus GVRH
40 GPa
Bulk Modulus KVRH
129 GPa
Elastic Anisotropy
16.65
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
42
U Values
--
Pseudopotentials
VASP PAW: Li_sv Ti_pv O
Final Energy/Atom
-7.5078 eV
Corrected Energy
-62.8712 eV
-62.8712 eV = -60.0621 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
User remarks:
  • supplementary compounds from MIT matgen database

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)