material

Li4TiO4

ID:

mp-9172

DOI:

10.17188/1313029


Tags: Tetralithium titanium oxide

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
-2.719 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
2.50 g/cm3

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

Decomposes To
Stable
Band Gap
4.557 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
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
Crystal System
orthorhombic

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]
SiC (mp-8062) <1 1 0> <1 1 0> 0.002 135.9
SiC (mp-7631) <0 0 1> <0 1 0> 0.003 232.2
SiC (mp-11714) <0 0 1> <0 1 0> 0.003 232.2
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.005 233.2
CdSe (mp-2691) <1 1 0> <1 1 0> 0.005 271.8
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.008 271.8
ZrO2 (mp-2858) <1 1 0> <0 1 0> 0.009 278.6
InAs (mp-20305) <1 1 0> <1 1 0> 0.011 271.8
GaSb (mp-1156) <1 1 0> <1 1 0> 0.011 271.8
Ni (mp-23) <1 0 0> <0 1 0> 0.015 185.8
PbSe (mp-2201) <1 1 0> <1 1 0> 0.023 271.8
GaN (mp-804) <0 0 1> <1 0 1> 0.023 311.0
SiC (mp-8062) <1 0 0> <0 1 0> 0.026 232.2
GdScO3 (mp-5690) <1 0 0> <1 0 1> 0.028 233.2
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.030 271.8
KTaO3 (mp-3614) <1 0 0> <0 1 0> 0.030 325.1
TiO2 (mp-390) <1 1 1> <0 1 0> 0.032 325.1
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.035 203.9
GaN (mp-804) <1 0 0> <0 1 0> 0.039 185.8
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.040 239.4
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.041 99.2
ZnTe (mp-2176) <1 0 0> <0 1 0> 0.043 232.2
GaTe (mp-542812) <1 0 0> <1 1 0> 0.046 135.9
TiO2 (mp-390) <1 1 0> <1 0 1> 0.047 155.5
AlN (mp-661) <0 0 1> <1 1 0> 0.049 68.0
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.051 119.7
InAs (mp-20305) <1 0 0> <0 1 0> 0.051 232.2
LaAlO3 (mp-2920) <0 0 1> <1 1 0> 0.051 203.9
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.058 179.6
LaF3 (mp-905) <0 0 1> <1 1 0> 0.059 135.9
Mg (mp-153) <1 0 0> <0 1 0> 0.062 185.8
SiC (mp-11714) <1 1 0> <0 1 0> 0.064 325.1
BN (mp-984) <0 0 1> <1 1 0> 0.066 135.9
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.067 233.2
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.070 198.4
ZrO2 (mp-2858) <1 1 -1> <0 1 1> 0.071 227.3
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.075 179.6
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 0.076 135.9
SiC (mp-11714) <1 0 0> <1 0 0> 0.078 248.0
YAlO3 (mp-3792) <1 1 0> <0 1 1> 0.079 227.3
WSe2 (mp-1821) <1 0 0> <0 1 1> 0.080 151.5
LaF3 (mp-905) <1 1 0> <0 1 0> 0.084 92.9
BN (mp-984) <1 0 1> <1 0 0> 0.084 99.2
ZnO (mp-2133) <1 0 0> <1 0 1> 0.092 155.5
BaTiO3 (mp-5986) <0 0 1> <0 1 0> 0.095 325.1
GaN (mp-804) <1 0 1> <1 1 0> 0.107 135.9
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.110 179.6
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.111 179.6
ZrO2 (mp-2858) <0 1 1> <0 1 0> 0.111 232.2
CdS (mp-672) <1 0 0> <1 0 1> 0.115 311.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
131 40 51 0 0 0
40 150 54 0 0 0
51 54 151 0 0 0
0 0 0 43 0 0
0 0 0 0 46 0
0 0 0 0 0 31
Compliance Tensor Sij (10-12Pa-1)
9.1 -1.5 -2.6 0 0 0
-1.5 7.9 -2.3 0 0 0
-2.6 -2.3 8.3 0 0 0
0 0 0 23.1 0 0
0 0 0 0 21.6 0
0 0 0 0 0 32.2
Shear Modulus GV
43 GPa
Bulk Modulus KV
80 GPa
Shear Modulus GR
42 GPa
Bulk Modulus KR
79 GPa
Shear Modulus GVRH
43 GPa
Bulk Modulus KVRH
80 GPa
Elastic Anisotropy
0.16
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: Li_sv O Ti_pv
Final Energy/Atom
-6.3263 eV
Corrected Energy
-119.4917 eV
-119.4917 eV = -113.8734 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 75164

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)