material

Li

ID:

mp-567337

DOI:

10.17188/1273814

Warnings: [?]
  1. Volume change > 20.0%

Tags: Lithium - IV, 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
Non-magnetic
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
I43d [220]
Hall
I 4bd 2c 3
Point Group
43m
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]
Te2W (mp-22693) <0 1 1> <1 0 0> -0.159 235.0
BaTiO3 (mp-5986) <1 1 0> <1 1 0> -0.132 332.3
NaCl (mp-22862) <1 1 1> <1 0 0> -0.106 282.0
ZnSe (mp-1190) <1 1 1> <1 0 0> -0.098 282.0
GaAs (mp-2534) <1 1 1> <1 0 0> -0.094 282.0
MgF2 (mp-1249) <1 1 0> <1 1 0> -0.070 265.9
CaF2 (mp-2741) <1 1 1> <1 1 0> -0.021 265.9
GaP (mp-2490) <1 1 1> <1 1 0> -0.019 265.9
ZrO2 (mp-2858) <1 0 -1> <1 0 0> -0.018 141.0
TiO2 (mp-390) <1 1 0> <1 1 0> -0.018 265.9
CdS (mp-672) <1 0 0> <1 0 0> -0.018 141.0
LiAlO2 (mp-3427) <1 1 0> <1 1 0> -0.012 332.3
AlN (mp-661) <1 0 1> <1 1 0> -0.008 332.3
CdS (mp-672) <1 1 0> <1 1 0> -0.001 199.4
TiO2 (mp-390) <0 0 1> <1 0 0> 0.000 188.0
Cu (mp-30) <1 0 0> <1 0 0> 0.000 235.0
MgO (mp-1265) <1 0 0> <1 0 0> 0.000 235.0
C (mp-66) <1 1 0> <1 1 0> 0.001 199.4
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.001 244.2
CdS (mp-672) <0 0 1> <1 1 1> 0.002 244.2
InP (mp-20351) <1 1 0> <1 1 0> 0.004 199.4
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.004 132.9
InP (mp-20351) <1 1 1> <1 1 1> 0.005 244.2
SiC (mp-11714) <0 0 1> <1 0 0> 0.006 329.0
SiC (mp-7631) <0 0 1> <1 0 0> 0.006 329.0
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.007 282.0
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.007 162.8
GaN (mp-804) <0 0 1> <1 1 1> 0.010 81.4
Si (mp-149) <1 1 1> <1 1 0> 0.013 265.9
CeO2 (mp-20194) <1 1 1> <1 1 0> 0.014 265.9
GaN (mp-804) <1 1 0> <1 1 0> 0.015 265.9
BN (mp-984) <1 0 0> <1 0 0> 0.015 235.0
Au (mp-81) <1 1 0> <1 1 0> 0.016 199.4
InAs (mp-20305) <1 0 0> <1 0 0> 0.016 188.0
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.019 188.0
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.019 235.0
CsI (mp-614603) <1 1 0> <1 1 0> 0.020 265.9
Si (mp-149) <1 0 0> <1 0 0> 0.020 235.0
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.023 332.3
SiC (mp-8062) <1 0 0> <1 0 0> 0.026 94.0
GdScO3 (mp-5690) <0 1 1> <1 1 1> 0.027 162.8
NdGaO3 (mp-3196) <1 0 1> <1 1 1> 0.028 162.8
C (mp-66) <1 0 0> <1 0 0> 0.028 235.0
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.029 188.0
SiC (mp-11714) <1 0 1> <1 0 0> 0.030 329.0
TbScO3 (mp-31119) <0 1 1> <1 1 1> 0.031 162.8
Ag (mp-124) <1 1 0> <1 1 0> 0.031 199.4
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.033 332.3
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.033 81.4
Ni (mp-23) <1 0 0> <1 1 1> 0.035 244.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
-2 22 22 0 0 0
22 -2 22 0 0 0
22 22 -2 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)
-19.5 21.8 21.8 0 0 0
21.8 -19.5 21.8 0 0 0
21.8 21.8 -19.5 0 0 0
0 0 0 96.7 0 0
0 0 0 0 96.7 0
0 0 0 0 0 96.7
Shear Modulus GV
1 GPa
Bulk Modulus KV
14 GPa
Shear Modulus GR
40 GPa
Bulk Modulus KR
14 GPa
Shear Modulus GVRH
21 GPa
Bulk Modulus KVRH
14 GPa
Elastic Anisotropy
-4.83
Poisson's Ratio
-0.00

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
14
U Values
--
Pseudopotentials
VASP PAW: Li_sv
Final Energy/Atom
-1.9058 eV
Corrected Energy
-15.2464 eV
-15.2464 eV = -15.2464 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 109012

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)