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 ↑ ↓

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%)

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.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Weighted surface energy γ
0.50 J/m2 (0.03 eV/Å2)
Weighted work function Φ
2.94 eV
Shape factor η
5.03
Surface energy anisotropy αγ
0.023
Miller Indices
(hklm)
Surface Energy
(J/m2, eV/Å2)
Work Function
(eV)
Area Fraction Slab
(CIF)
(0001) 0.49, 0.03 3.23 0.10
(1011) 0.49, 0.03 3.06 0.48
(1012) 0.51, 0.03 2.68 0.23
(1120) 0.51, 0.03 2.76 0.15
(1010) 0.53, 0.03 2.90 0.04
(2021) 0.55, 0.03 2.54 0.00
(2131) 0.56, 0.04 2.63 0.00

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

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cr8Ni50Mo15W2 (mp-767372) 0.3944 0.028 4
CrFeCoNi (mp-1012640) 0.3625 0.057 4
Ir3W (mp-30745) 0.0106 0.000 2
SmGd3 (mp-1005761) 0.0121 0.021 2
MoIr3 (mp-11482) 0.0221 0.000 2
HfZr (mp-983459) 0.0194 0.000 2
TbZr (mp-978918) 0.0131 0.118 2
LiCa6Ge (mp-12609) 0.3492 0.184 3
Cr22Ni50Mo3 (mp-767825) 0.3882 0.000 3
Cr11Ni40Mo9 (mp-771746) 0.4191 0.029 3
GaCo2Ni (mp-1018060) 0.2907 0.080 3
CrCoPt2 (mp-570863) 0.2916 0.035 3
Tc (mp-113) 0.0118 0.000 1
Xe (mp-570510) 0.0240 0.000 1
Zr (mp-131) 0.0181 0.000 1
Tl (mp-82) 0.0251 0.001 1
Gd (mp-155) 0.0165 0.000 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
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)