material

Li4SiO4

ID:

mp-11737

DOI:

10.17188/1188336


Tags: Tetralithium silicate

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
-2.687 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
2.32 g/cm3

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

Decomposes To
Stable
Band Gap
4.784 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
P1 [2]
Hall
-P 1
Point Group
1
Crystal System
triclinic

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]
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.011 262.7
WS2 (mp-224) <1 0 1> <1 -1 0> 0.013 184.0
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.016 229.5
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.026 167.2
SiC (mp-8062) <1 1 0> <0 1 0> 0.028 109.2
C (mp-66) <1 0 0> <0 0 1> 0.040 167.2
Al2O3 (mp-1143) <0 0 1> <1 -1 -1> 0.040 139.6
SiO2 (mp-6930) <0 0 1> <0 1 0> 0.043 109.2
BN (mp-984) <0 0 1> <0 1 0> 0.043 109.2
Al (mp-134) <1 1 1> <1 1 0> 0.046 85.2
GaSe (mp-1943) <1 0 0> <1 0 1> 0.046 269.4
GaN (mp-804) <1 0 0> <1 0 0> 0.048 153.0
Mg (mp-153) <1 0 1> <1 0 -1> 0.049 152.5
YVO4 (mp-19133) <1 0 0> <0 1 0> 0.050 182.0
C (mp-48) <1 1 1> <1 0 -1> 0.052 101.7
AlN (mp-661) <1 1 0> <0 0 1> 0.054 191.0
ZnO (mp-2133) <1 1 1> <1 1 0> 0.055 127.8
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.060 191.0
KTaO3 (mp-3614) <1 1 1> <1 1 0> 0.060 85.2
GaN (mp-804) <1 0 1> <1 0 -1> 0.062 152.5
ZnO (mp-2133) <0 0 1> <1 1 0> 0.067 85.2
Bi2Te3 (mp-34202) <0 0 1> <0 1 0> 0.068 254.8
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.069 191.0
GaN (mp-804) <1 1 0> <1 1 -1> 0.070 325.9
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.072 191.2
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.075 191.0
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.084 213.0
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.085 85.2
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.086 85.2
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.086 109.2
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.088 306.0
MgO (mp-1265) <1 0 0> <0 0 1> 0.088 71.6
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.090 310.4
SrTiO3 (mp-4651) <1 0 0> <1 1 -1> 0.091 217.3
ZnO (mp-2133) <1 0 0> <1 1 0> 0.092 213.0
GaTe (mp-542812) <1 0 -1> <0 0 1> 0.092 310.4
C (mp-66) <1 1 1> <0 1 0> 0.095 109.2
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.095 334.3
YVO4 (mp-19133) <1 1 0> <0 0 1> 0.097 262.7
Mg (mp-153) <1 0 0> <1 0 0> 0.098 153.0
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.098 344.2
Fe2O3 (mp-24972) <1 0 0> <1 1 1> 0.109 213.3
InSb (mp-20012) <1 1 1> <0 0 1> 0.113 310.4
NdGaO3 (mp-3196) <0 1 0> <1 1 -1> 0.115 217.3
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.115 191.0
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.116 119.4
CeO2 (mp-20194) <1 1 1> <0 1 0> 0.118 254.8
GaP (mp-2490) <1 1 0> <1 0 0> 0.120 306.0
LiF (mp-1138) <1 1 1> <1 1 0> 0.122 85.2
Si (mp-149) <1 1 1> <0 1 0> 0.123 254.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
149 36 49 -9 -17 0
36 170 36 -1 1 -7
49 36 154 10 13 -5
-9 -1 10 55 -4 3
-17 1 13 -4 54 -6
0 -7 -5 3 -6 47
Compliance Tensor Sij (10-12Pa-1)
8.4 -1.2 -2.9 2.1 3.4 -0.2
-1.2 6.4 -1.1 0.1 -0.1 0.9
-2.9 -1.1 8.1 -2.2 -2.9 0.5
2.1 0.1 -2.2 19 2.4 -1.1
3.4 -0.1 -2.9 2.4 20.6 2.3
-0.2 0.9 0.5 -1.1 2.3 21.7
Shear Modulus GV
55 GPa
Bulk Modulus KV
80 GPa
Shear Modulus GR
51 GPa
Bulk Modulus KR
79 GPa
Shear Modulus GVRH
53 GPa
Bulk Modulus KVRH
80 GPa
Elastic Anisotropy
0.42
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
72
U Values
--
Pseudopotentials
VASP PAW: Li_sv O Si
Final Energy/Atom
-6.0198 eV
Corrected Energy
-113.9754 eV
-113.9754 eV = -108.3570 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 98615

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)