material

LiF

ID:

mp-1009009

DOI:

10.17188/1325182

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

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
-2.907 eV

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

Energy Above Hull / Atom
0.273 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
2.57 g/cm3

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

Decomposes To
LiF
Band Gap
7.505 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
Pm3m [221]
Hall
-P 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]
Mg (mp-153) <1 1 1> <1 1 0> -0.166 120.4
LiNbO3 (mp-3731) <1 1 0> <1 0 0> -0.120 255.5
SiC (mp-11714) <1 1 0> <1 0 0> -0.058 216.2
TiO2 (mp-390) <1 0 1> <1 1 0> -0.049 157.5
TiO2 (mp-390) <1 1 1> <1 1 0> -0.043 213.1
ZnO (mp-2133) <1 1 1> <1 0 0> -0.038 190.0
Te2W (mp-22693) <0 0 1> <1 1 0> -0.024 111.2
CdS (mp-672) <1 1 1> <1 0 0> -0.015 52.4
GaTe (mp-542812) <0 1 0> <1 1 0> -0.010 185.3
LiTaO3 (mp-3666) <1 1 1> <1 0 0> -0.010 255.5
GdScO3 (mp-5690) <0 1 1> <1 0 0> -0.002 216.2
Bi2Te3 (mp-34202) <1 0 0> <1 1 0> -0.000 139.0
PbS (mp-21276) <1 1 0> <1 1 0> 0.000 101.9
LaF3 (mp-905) <0 0 1> <1 1 1> 0.001 45.4
Cu (mp-30) <1 1 0> <1 1 0> 0.001 18.5
Cu (mp-30) <1 0 0> <1 0 0> 0.001 13.1
AlN (mp-661) <0 0 1> <1 1 1> 0.002 34.0
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.003 52.4
Au (mp-81) <1 1 0> <1 1 0> 0.003 74.1
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.004 55.6
Te2W (mp-22693) <1 0 0> <1 1 0> 0.004 194.6
Al (mp-134) <1 0 0> <1 0 0> 0.005 32.8
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.005 45.4
GaTe (mp-542812) <1 0 1> <1 1 0> 0.006 296.5
MgO (mp-1265) <1 0 0> <1 0 0> 0.006 163.8
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.008 79.4
Te2W (mp-22693) <1 1 1> <1 1 1> 0.008 113.5
Fe2O3 (mp-24972) <1 0 1> <1 1 0> 0.011 74.1
CdS (mp-672) <1 1 0> <1 1 0> 0.012 148.2
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.014 32.8
GaTe (mp-542812) <0 0 1> <1 1 1> 0.015 226.9
Te2W (mp-22693) <1 1 0> <1 1 0> 0.016 111.2
Ag (mp-124) <1 1 0> <1 1 0> 0.016 74.1
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.018 129.7
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.018 203.8
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.018 101.9
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.019 32.8
Ni (mp-23) <1 1 1> <1 1 1> 0.021 147.5
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.021 137.6
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.021 101.9
CdS (mp-672) <1 0 0> <1 1 0> 0.022 203.8
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.022 181.6
CdS (mp-672) <0 0 1> <1 1 1> 0.026 45.4
GaAs (mp-2534) <1 0 0> <1 0 0> 0.027 32.8
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.027 148.2
LaAlO3 (mp-2920) <1 1 1> <1 0 0> 0.029 255.5
SiC (mp-11714) <1 0 1> <1 1 0> 0.031 231.6
KCl (mp-23193) <1 1 1> <1 1 1> 0.032 215.6
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.033 124.5
SiC (mp-7631) <1 0 1> <1 1 1> 0.034 192.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
256 -23 -23 0 0 0
-23 256 -23 0 0 0
-23 -23 256 0 0 0
0 0 0 -27 0 0
0 0 0 0 -27 0
0 0 0 0 0 -27
Compliance Tensor Sij (10-12Pa-1)
4 0.4 0.4 0 0 0
0.4 4 0.4 0 0 0
0.4 0.4 4 0 0 0
0 0 0 -37.6 0 0
0 0 0 0 -37.6 0
0 0 0 0 0 -37.6
Shear Modulus GV
40 GPa
Bulk Modulus KV
70 GPa
Shear Modulus GR
-51 GPa
Bulk Modulus KR
70 GPa
Shear Modulus GVRH
-5 GPa
Bulk Modulus KVRH
70 GPa
Elastic Anisotropy
-8.94
Poisson's Ratio
0.54

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Li_sv F
Final Energy/Atom
-4.5720 eV
Corrected Energy
-9.1441 eV
-9.1441 eV = -9.1441 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
  • new ICSD batch
  • MP user submission

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)