material

LiF

ID:

mp-1009009

DOI:

10.17188/1325182

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Tags: High pressure experimental phase Lithium fluoride

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
-2.908 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
7.559 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 ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

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]
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NaPd2Pb (mp-981933) 0.0000 0.015 3
SiTc2W (mp-972810) 0.0000 0.000 3
KBa2Re (mp-631513) 0.0000 1.272 3
BaCaRu2 (mp-631512) 0.0000 0.846 3
FeTc2Cl (mp-631425) 0.0000 1.054 3
TiFeCoSb (mp-998973) 0.0000 0.198 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
MnFeCoGe (mp-1018024) 0.0000 0.009 4
VFeCoSi (mp-1066609) 0.0000 0.011 4
VFeCoSb (mp-1066862) 0.0000 0.178 4
TaCo (mp-1009826) 0.0000 0.145 2
GdAg (mp-542779) 0.0000 0.000 2
InTe (mp-2819) 0.0000 0.218 2
TlS (mp-10632) 0.0000 0.307 2
TaTc (mp-11572) 0.0000 0.000 2
Xe (mp-979285) 0.0000 0.002 1
Cu (mp-998890) 0.0000 0.035 1
Kr (mp-974400) 0.0000 0.002 1
H2 (mp-632250) 0.0000 0.000 1
Ge (mp-998883) 0.0000 0.346 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

The BHJ PSCs were made using a device structure glass/ITO/PEDOT:PSS (40nm)/copolymers: PC71BM (80nm)/LiF (0.6nm)/Al (100nm). The ITO covered glass substrates were cleaned by detergent and acetone. [...]
LiF, CaF2 and BaF2, thin films were deposited on the Si 111 and glass/fused silica substrates at room temperature under a vacuum of 106Torr using electron beam evaporation technique. The substr [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition LiF.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
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


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 184904
Submitted by
User remarks:
  • High pressure experimental phase
  • Lithium fluoride

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)