material

LiF
ID:

mp-1138
DOI:

10.17188/1187787

Tags: Lithium fluoride Griceite

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
NM
Formation Energy / Atom
-3.180 eV

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

Energy Above Hull / Atom
0.000 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
2.53 g/cm3

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

Decomposes To
Stable
Band Gap
8.720 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

Electronic Structure

Topological data for ICSD ID 18012 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.000 66.7
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.000 94.3
MgAl2O4 (mp-3536) <1 1 1> <1 1 1> 0.000 115.5
WSe2 (mp-1821) <1 0 1> <1 1 0> 0.002 306.6
PbSe (mp-2201) <1 1 1> <1 1 1> 0.003 202.2
Si (mp-149) <1 0 0> <1 0 0> 0.003 150.1
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.004 150.1
Ge (mp-32) <1 0 0> <1 0 0> 0.004 33.3
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.004 300.1
Ge (mp-32) <1 1 0> <1 1 0> 0.004 47.2
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.004 28.9
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.004 28.9
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.005 266.8
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.005 259.4
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.007 94.3
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.008 70.7
GaSb (mp-1156) <1 1 1> <1 1 1> 0.008 202.2
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.008 94.3
WSe2 (mp-1821) <1 1 0> <1 1 0> 0.012 259.4
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.013 216.8
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.013 86.6
WS2 (mp-224) <0 0 1> <1 1 1> 0.015 115.5
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.015 115.5
CdSe (mp-2691) <1 1 1> <1 1 1> 0.015 202.2
GaN (mp-804) <0 0 1> <1 1 1> 0.016 115.5
GaP (mp-2490) <1 1 0> <1 1 0> 0.016 259.4
GaAs (mp-2534) <1 0 0> <1 0 0> 0.016 33.3
GaAs (mp-2534) <1 1 0> <1 1 0> 0.017 47.2
BN (mp-984) <0 0 1> <1 1 1> 0.021 86.6
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.022 333.5
GaP (mp-2490) <1 0 0> <1 0 0> 0.023 150.1
CsI (mp-614603) <1 1 0> <1 1 0> 0.025 259.4
InSb (mp-20012) <1 1 0> <1 1 0> 0.026 188.6
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.026 306.6
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.028 33.3
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.028 133.4
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.030 47.2
CdTe (mp-406) <1 1 0> <1 1 0> 0.032 188.6
Mg (mp-153) <0 0 1> <1 1 1> 0.035 115.5
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.039 86.6
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.042 150.1
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.043 259.4
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.047 212.2
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.049 212.2
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.050 316.8
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.050 316.8
CdS (mp-672) <0 0 1> <1 1 1> 0.051 202.2
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.051 202.2
CdS (mp-672) <1 0 1> <1 1 0> 0.055 165.1
TeO2 (mp-2125) <1 0 1> <1 1 1> 0.055 231.0
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
125 43 43 0 0 0
43 125 43 0 0 0
43 43 125 0 0 0
0 0 0 59 0 0
0 0 0 0 59 0
0 0 0 0 0 59
Compliance Tensor Sij (10-12Pa-1)
9.7 -2.5 -2.5 0 0 0
-2.5 9.7 -2.5 0 0 0
-2.5 -2.5 9.7 0 0 0
0 0 0 17 0 0
0 0 0 0 17 0
0 0 0 0 0 17
Shear Modulus GV
52 GPa
Bulk Modulus KV
70 GPa
Shear Modulus GR
50 GPa
Bulk Modulus KR
70 GPa
Shear Modulus GVRH
51 GPa
Bulk Modulus KVRH
70 GPa
Elastic Anisotropy
0.16
Poisson's Ratio
0.21

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
2.04 -0.00 0.00
-0.00 2.04 0.00
0.00 0.00 2.04
Dielectric Tensor εij (total)
8.69 -0.00 0.00
-0.00 8.69 0.00
0.00 0.00 8.69
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
2.04
Polycrystalline dielectric constant εpoly
(total)
8.69
Refractive Index n
1.43
Potentially ferroelectric?
Unknown

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -4.846 8.571 3.804 5.339
pack_evans_james -4.846 8.572 0.422 3.114
vinet -4.847 8.566 3.860 4.775
tait -4.847 8.565 0.427 5.254
birch_euler -4.846 8.570 0.477 0.123
pourier_tarantola -4.847 8.564 0.073 2.186
birch_lagrange -4.849 8.563 0.269 5.959
murnaghan -4.846 8.580 0.413 2.978
Equations reference

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sr4SO3 (mp-1079788) 0.0000 0.200 3
BaSr3O4 (mp-984729) 0.0000 0.044 3
ScH4Pd3 (mp-981386) 0.0000 0.039 3
Sr3CdO4 (mp-981103) 0.0000 0.019 3
SrCa3O4 (mp-978844) 0.0000 0.040 3
UO (mp-7830) 0.0000 0.211 2
NiH (mp-24719) 0.0000 0.000 2
AlO (mp-8023) 0.0000 1.303 2
USe (mp-2143) 0.0000 0.146 2
ZrN (mp-1352) 0.0000 0.000 2
As (mp-10) 0.0000 0.126 1
Sc (mp-1008681) 0.0000 0.719 1
Ca (mp-10683) 0.0000 0.393 1
C (mp-998866) 0.0000 2.763 1
Sb (mp-133) 0.0000 0.051 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

10.1016/j.nimb.2013.09.036
Exposed LiF samples were (10101)mm3 crystals polished on both faces and polycrystalline thin films, 1m thick, grown by thermal evaporation on glass substrates [7] kept at 300C during the de [...]
10.1007/s10854-013-1398-5
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. [...]
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
700 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Li_sv F
Final Energy/Atom
-4.8451 eV
Corrected Energy
-10.1523 eV
Uncorrected energy = -9.6903 eV Composition-based energy adjustment (-0.462 eV/atom x 1.0 atoms) = -0.4620 eV Corrected energy = -10.1523 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 52234
  • 18012
  • 53839
  • 44879
  • 41409
  • 62361
  • 44272
  • 181799
Submitted by
User remarks:
  • Lithium fluoride
  • Griceite

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)