material

Li

ID:

mp-51

DOI:

10.17188/1262805


Tags: Lithium - III, HP Lithium Lithium - HP

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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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]
CdS (mp-672) <1 0 1> <1 0 0> -0.241 130.9
BN (mp-984) <1 0 1> <1 0 0> -0.178 224.4
PbS (mp-21276) <1 1 1> <1 0 0> -0.135 187.0
Al2O3 (mp-1143) <0 0 1> <1 0 0> -0.134 280.5
GaN (mp-804) <0 0 1> <1 0 0> -0.134 187.0
Cu (mp-30) <1 1 1> <1 0 0> -0.131 112.2
WS2 (mp-224) <0 0 1> <1 0 0> -0.127 187.0
MoS2 (mp-1434) <0 0 1> <1 0 0> -0.127 187.0
C (mp-48) <0 0 1> <1 0 0> -0.125 93.5
C (mp-66) <1 1 1> <1 0 0> -0.121 112.2
CdWO4 (mp-19387) <1 0 1> <1 1 0> -0.121 132.2
InP (mp-20351) <1 1 1> <1 0 0> -0.121 187.0
Mg (mp-153) <0 0 1> <1 0 0> -0.120 187.0
CaCO3 (mp-3953) <0 0 1> <1 0 0> -0.119 112.2
CdS (mp-672) <0 0 1> <1 0 0> -0.116 93.5
Ga2O3 (mp-886) <1 0 0> <1 1 0> -0.091 185.1
TeO2 (mp-2125) <0 1 0> <1 1 0> -0.062 211.6
TiO2 (mp-2657) <1 1 0> <1 1 0> -0.031 79.3
Al2O3 (mp-1143) <1 0 0> <1 1 0> -0.025 317.3
C (mp-48) <1 1 0> <1 1 0> -0.025 132.2
LiGaO2 (mp-5854) <1 0 0> <1 0 0> -0.020 280.5
SrTiO3 (mp-4651) <1 0 0> <1 0 0> -0.020 355.3
CaCO3 (mp-3953) <1 1 0> <1 0 0> -0.013 149.6
Mg (mp-153) <1 0 0> <1 1 0> -0.010 185.1
BN (mp-984) <0 0 1> <1 0 0> -0.009 130.9
BaTiO3 (mp-5986) <1 0 1> <1 1 0> -0.007 211.6
Ni (mp-23) <1 1 1> <1 1 0> -0.004 105.8
LaAlO3 (mp-2920) <1 0 0> <1 0 0> -0.004 280.5
GaN (mp-804) <1 0 0> <1 1 0> -0.003 185.1
TeO2 (mp-2125) <1 0 0> <1 1 0> -0.002 211.6
TeO2 (mp-2125) <0 0 1> <1 0 0> -0.001 299.2
LiGaO2 (mp-5854) <1 0 1> <1 0 0> -0.000 224.4
Si (mp-149) <1 0 0> <1 0 0> 0.000 149.6
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.000 149.6
LiF (mp-1138) <1 0 0> <1 0 0> 0.001 149.6
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.001 226.7
LiF (mp-1138) <1 1 0> <1 1 0> 0.001 211.6
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.003 280.5
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.003 243.1
C (mp-48) <1 0 1> <1 0 0> 0.005 224.4
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.005 343.8
CdTe (mp-406) <1 1 1> <1 1 1> 0.006 226.7
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.006 355.3
Mg (mp-153) <1 1 1> <1 0 0> 0.006 149.6
Cu (mp-30) <1 0 0> <1 0 0> 0.006 168.3
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.006 226.7
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.006 105.8
C (mp-48) <1 1 1> <1 0 0> 0.007 205.7
ZrO2 (mp-2858) <1 1 -1> <1 1 0> 0.007 185.1
SiC (mp-7631) <1 1 0> <1 1 1> 0.007 161.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
-5 23 23 0 0 0
23 -5 23 0 0 0
23 23 -5 0 0 0
0 0 0 10 0 0
0 0 0 0 10 0
0 0 0 0 0 10
Compliance Tensor Sij (10-12Pa-1)
-15.1 19.6 19.6 0 0 0
19.6 -15.1 19.6 0 0 0
19.6 19.6 -15.1 0 0 0
0 0 0 101.6 0 0
0 0 0 0 101.6 0
0 0 0 0 0 101.6
Shear Modulus GV
0 GPa
Bulk Modulus KV
14 GPa
Shear Modulus GR
30 GPa
Bulk Modulus KR
14 GPa
Shear Modulus GVRH
15 GPa
Bulk Modulus KVRH
14 GPa
Elastic Anisotropy
-4.98
Poisson's Ratio
0.10

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
110
U Values
--
Pseudopotentials
VASP PAW: Li_sv
Final Energy/Atom
-1.9055 eV
Corrected Energy
-1.9055 eV
-1.9055 eV = -1.9055 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 57408
  • 109011
  • 44763
  • 76948
  • 642110

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)