material

Li

ID:

mp-10173

DOI:

10.17188/1186702


Tags: Lithium iodate(V) - alpha Lithium - LT

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
0.003 eV

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

Energy Above Hull / Atom
0.003 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
0.57 g/cm3

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

Decomposes To
Li
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 ↑ ↓

  • 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]
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.000 205.1
Ge (mp-32) <1 1 1> <0 0 1> 0.000 57.4
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.001 164.0
GaAs (mp-2534) <1 1 1> <0 0 1> 0.001 57.4
Si (mp-149) <1 1 1> <0 0 1> 0.001 155.8
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.001 32.8
CsI (mp-614603) <1 1 1> <0 0 1> 0.001 106.6
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.001 155.8
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.001 205.1
ZnO (mp-2133) <1 0 0> <1 1 0> 0.003 52.5
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.003 57.4
CdS (mp-672) <0 0 1> <0 0 1> 0.004 106.6
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.004 90.9
BN (mp-984) <1 1 0> <1 0 0> 0.004 303.0
DyScO3 (mp-31120) <1 1 0> <1 0 1> 0.005 189.5
WS2 (mp-224) <0 0 1> <0 0 1> 0.006 106.6
NdGaO3 (mp-3196) <1 1 1> <1 1 1> 0.006 137.5
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.006 106.6
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.007 164.0
GaN (mp-804) <0 0 1> <0 0 1> 0.007 106.6
TbScO3 (mp-31119) <1 1 0> <1 0 1> 0.009 189.5
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.009 229.7
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.011 106.6
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.011 137.8
SiC (mp-11714) <0 0 1> <0 0 1> 0.012 8.2
GaSb (mp-1156) <1 1 0> <0 0 1> 0.012 164.0
GaP (mp-2490) <1 1 1> <0 0 1> 0.012 155.8
CdSe (mp-2691) <1 1 0> <0 0 1> 0.013 164.0
TiO2 (mp-390) <1 1 1> <0 0 1> 0.013 270.7
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.013 229.7
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.013 196.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.013 8.2
PbSe (mp-2201) <1 1 0> <0 0 1> 0.013 164.0
TePb (mp-19717) <1 1 1> <0 0 1> 0.014 73.8
Mg (mp-153) <0 0 1> <0 0 1> 0.015 106.6
Ga2O3 (mp-886) <0 1 0> <1 0 0> 0.016 287.9
SiC (mp-8062) <1 1 1> <0 0 1> 0.016 32.8
YVO4 (mp-19133) <1 1 1> <1 0 0> 0.021 166.7
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.021 212.1
LiF (mp-1138) <1 1 1> <0 0 1> 0.021 205.1
SiC (mp-11714) <1 1 1> <0 0 1> 0.022 270.7
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.022 348.5
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.022 155.8
SrTiO3 (mp-4651) <1 1 0> <1 0 1> 0.022 189.5
BaTiO3 (mp-5986) <0 0 1> <1 0 1> 0.023 189.5
CdWO4 (mp-19387) <0 1 0> <1 0 1> 0.023 241.2
TiO2 (mp-390) <1 0 1> <1 1 1> 0.023 274.9
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.024 164.0
Ni (mp-23) <1 1 0> <1 1 0> 0.024 52.5
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.024 75.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
22 11 8 0 0 0
11 22 8 0 0 0
8 8 26 0 0 0
0 0 0 6 0 0
0 0 0 0 6 0
0 0 0 0 0 5
Compliance Tensor Sij (10-12Pa-1)
63.8 -28.2 -11.2 0 0 0
-28.2 63.8 -11.2 0 0 0
-11.2 -11.2 45.8 0 0 0
0 0 0 176.4 0 0
0 0 0 0 176.4 0
0 0 0 0 0 184
Shear Modulus GV
6 GPa
Bulk Modulus KV
14 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
14 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
14 GPa
Elastic Anisotropy
0.17
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
56
U Values
--
Pseudopotentials
VASP PAW: Li_sv
Final Energy/Atom
-1.9056 eV
Corrected Energy
-3.8111 eV
-3.8111 eV = -3.8111 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 44760
  • 20928
  • 76947

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)