material

LiTiO2

ID:

mp-764648

DOI:

10.17188/1295074


Material Details

Final Magnetic Moment
1.775 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-2.963 eV

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

Energy Above Hull / Atom
0.030 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
3.93 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
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 ↑ ↓

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
LaF3 (mp-905) <0 0 1> <0 0 1> 0.003 136.2
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.004 229.3
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.006 193.5
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.007 28.7
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.007 28.7
Te2W (mp-22693) <0 0 1> <0 0 1> 0.007 222.2
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.019 229.3
Ni (mp-23) <1 0 0> <0 0 1> 0.025 136.2
GaSe (mp-1943) <0 0 1> <0 0 1> 0.028 50.2
CdTe (mp-406) <1 0 0> <0 0 1> 0.035 351.1
InSb (mp-20012) <1 0 0> <0 0 1> 0.038 351.1
LiF (mp-1138) <1 1 1> <0 0 1> 0.038 28.7
Al (mp-134) <1 0 0> <0 0 1> 0.044 114.7
TePb (mp-19717) <1 1 1> <0 0 1> 0.049 222.2
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.049 114.7
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.049 215.0
Ni (mp-23) <1 1 1> <0 0 1> 0.050 21.5
SiC (mp-11714) <1 0 0> <0 0 1> 0.050 250.8
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.051 93.2
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.057 179.2
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.065 229.3
NaCl (mp-22862) <1 1 1> <0 0 1> 0.072 222.2
MgO (mp-1265) <1 1 1> <0 0 1> 0.075 93.2
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.076 114.7
GaN (mp-804) <1 1 1> <0 0 1> 0.078 215.0
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.079 86.0
GaAs (mp-2534) <1 0 0> <0 0 1> 0.095 229.3
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.095 222.2
SiC (mp-11714) <1 0 1> <0 0 1> 0.103 229.3
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.106 229.3
ZrO2 (mp-2858) <1 0 -1> <1 0 1> 0.110 181.7
NaCl (mp-22862) <1 0 0> <0 0 1> 0.118 229.3
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.119 250.8
GaTe (mp-542812) <1 0 0> <0 0 1> 0.130 315.3
NaCl (mp-22862) <1 1 0> <0 0 1> 0.137 229.3
Al (mp-134) <1 1 1> <0 0 1> 0.139 28.7
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.140 93.2
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.140 114.7
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.154 21.5
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.154 114.7
DyScO3 (mp-31120) <1 1 0> <1 1 0> 0.156 254.8
TiO2 (mp-390) <1 1 0> <1 0 0> 0.164 206.0
Al (mp-134) <1 1 0> <0 0 1> 0.164 114.7
SiC (mp-11714) <1 1 1> <1 0 1> 0.165 272.6
Ge (mp-32) <1 0 0> <0 0 1> 0.165 229.3
InSb (mp-20012) <1 1 0> <0 0 1> 0.169 250.8
TbScO3 (mp-31119) <1 1 0> <1 1 0> 0.171 254.8
GaN (mp-804) <1 0 0> <1 0 0> 0.172 206.0
Mg (mp-153) <1 1 1> <0 0 1> 0.175 215.0
CdTe (mp-406) <1 1 0> <0 0 1> 0.182 250.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
350 125 29 0 0 -0
125 350 29 0 0 -0
29 29 258 0 0 -0
0 0 0 60 -0 0
0 0 0 -0 60 0
-0 -0 -0 0 0 113
Compliance Tensor Sij (10-12Pa-1)
3.3 -1.2 -0.2 0 0 0
-1.2 3.3 -0.2 0 0 0
-0.2 -0.2 3.9 0 0 0
0 0 0 16.7 0 0
0 0 0 0 16.7 0
0 0 0 0 0 8.9
Shear Modulus GV
98 GPa
Bulk Modulus KV
147 GPa
Shear Modulus GR
86 GPa
Bulk Modulus KR
138 GPa
Shear Modulus GVRH
92 GPa
Bulk Modulus KVRH
143 GPa
Elastic Anisotropy
0.80
Poisson's Ratio
0.23

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li3Al2CrO6 (mp-868636) 0.4753 0.014 4
Li4AlCr3O8 (mp-770311) 0.4754 0.008 4
Li4MgCo3O8 (mp-773461) 0.4810 0.026 4
Li3Fe(CoO3)2 (mp-761602) 0.4774 0.122 4
Li4TiCo3O8 (mp-770897) 0.4648 0.056 4
NbN (mp-15799) 0.2257 0.203 2
SrO (mp-754282) 0.2297 0.090 2
MoC (mp-15798) 0.1798 0.248 2
CuS (mp-558139) 0.2269 0.273 2
CuS (mp-850121) 0.2202 0.273 2
CdInS2 (mp-20519) 0.2564 0.190 3
LiZrSe2 (mp-1001615) 0.2532 0.000 3
MgMoN2 (mp-864954) 0.0631 0.000 3
MgTa2N3 (mp-39105) 0.2344 0.000 3
LiNbO2 (mp-3924) 0.1593 0.000 3
Xe (mp-979286) 0.5196 0.006 1
Bi (mp-567379) 0.6483 0.063 1
Sb (mp-632286) 0.6191 0.066 1
Na (mp-999501) 0.2806 0.129 1
Te (mp-105) 0.6827 0.042 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 Ti_pv O
Final Energy/Atom
-7.5309 eV
Corrected Energy
-63.0562 eV
-63.0562 eV = -60.2471 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
Submitted by

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)