material

LiCoF4

ID:

mp-554689


Tags: Lithium cobalt(III) 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
NM
Formation Energy / Atom
-2.440 eV

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

Energy Above Hull / Atom
0.113 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
3.51 g/cm3

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

Decomposes To
CoF3 + LiF
Band Gap
1.929 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
P21/c [14]
Hall
-P 2ybc
Point Group
2/m
Crystal System
monoclinic

Electronic Structure

Topological data for ICSD ID 202918 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.

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]
MoS2 (mp-1434) <1 1 1> <0 0 1> 0.001 236.6
InSb (mp-20012) <1 1 0> <1 0 1> 0.001 311.7
CdTe (mp-406) <1 1 0> <1 0 1> 0.003 311.7
ZnO (mp-2133) <1 1 1> <0 0 1> 0.004 157.7
MoS2 (mp-1434) <1 1 0> <0 0 1> 0.004 236.6
WS2 (mp-224) <1 1 0> <0 0 1> 0.005 78.9
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.009 131.4
CsI (mp-614603) <1 1 0> <0 0 1> 0.013 262.9
YAlO3 (mp-3792) <1 1 0> <1 0 1> 0.013 222.6
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.014 184.0
BaTiO3 (mp-5986) <1 1 0> <0 1 0> 0.027 141.9
InP (mp-20351) <1 1 0> <0 1 0> 0.028 198.6
LiNbO3 (mp-3731) <1 0 1> <0 1 0> 0.028 312.1
MoSe2 (mp-1634) <1 1 1> <0 1 1> 0.029 270.8
GaP (mp-2490) <1 0 0> <0 0 1> 0.030 184.0
SiO2 (mp-6930) <1 0 0> <0 1 1> 0.030 193.4
ZrO2 (mp-2858) <0 0 1> <1 0 1> 0.033 222.6
Mg (mp-153) <1 1 0> <0 1 1> 0.033 116.0
AlN (mp-661) <0 0 1> <1 0 1> 0.034 178.1
WSe2 (mp-1821) <1 0 0> <1 1 -1> 0.034 201.9
LaAlO3 (mp-2920) <0 0 1> <1 0 1> 0.037 178.1
LaF3 (mp-905) <0 0 1> <0 0 1> 0.037 184.0
MgF2 (mp-1249) <0 0 1> <1 0 1> 0.038 44.5
LiNbO3 (mp-3731) <1 1 0> <0 1 0> 0.039 255.4
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.039 131.4
BN (mp-984) <0 0 1> <0 0 1> 0.041 105.1
InSb (mp-20012) <1 1 1> <1 0 -1> 0.045 229.9
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.045 131.4
PbS (mp-21276) <1 0 0> <1 0 -1> 0.045 143.7
YAlO3 (mp-3792) <0 1 1> <0 1 1> 0.046 193.4
CdTe (mp-406) <1 1 1> <1 0 -1> 0.048 229.9
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.049 105.1
TbScO3 (mp-31119) <0 1 1> <1 1 -1> 0.052 161.6
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.053 52.6
SiO2 (mp-6930) <1 1 0> <0 1 1> 0.053 193.4
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.055 184.0
YAlO3 (mp-3792) <1 0 1> <0 1 1> 0.056 193.4
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.057 157.7
LiF (mp-1138) <1 1 1> <0 0 1> 0.057 341.7
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.058 78.9
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.059 131.4
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.059 131.4
CdS (mp-672) <1 1 1> <0 1 0> 0.064 312.1
C (mp-48) <0 0 1> <1 0 -1> 0.065 143.7
AlN (mp-661) <1 0 1> <1 1 1> 0.068 52.8
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.069 26.3
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.074 131.4
CdS (mp-672) <1 0 0> <0 0 1> 0.076 262.9
GaN (mp-804) <1 1 0> <0 1 1> 0.077 116.0
DyScO3 (mp-31120) <0 1 1> <0 1 1> 0.078 270.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.85 0.00 0.03
0.00 3.25 0.00
0.03 0.00 3.48
Dielectric Tensor εij (total)
6.02 0.00 -0.57
0.00 6.97 0.00
-0.57 0.00 6.44
Polycrystalline dielectric constant εpoly
(electronic contribution)
3.19
Polycrystalline dielectric constant εpoly
(total)
6.48
Refractive Index n
1.79
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BaCaI4 (mp-753486) 0.2249 0.051 3
LiVF4 (mp-780539) 0.2037 0.108 3
LiFeF4 (mp-776881) 0.1370 0.005 3
LiCoF4 (mp-565875) 0.0293 0.113 3
Li2VF6 (mp-767932) 0.2108 0.000 3
LiFe2OF5 (mp-779300) 0.2635 0.244 4
LiMn3(OF3)2 (mp-767084) 0.2629 0.014 4
AlSb(WO4)2 (mvc-665) 0.2560 0.181 4
AlRe(WO4)2 (mvc-735) 0.2525 0.247 4
TiAl(WO4)2 (mvc-634) 0.2423 0.100 4
MoO2 (mp-715509) 0.2745 0.000 2
VO2 (mp-796076) 0.2592 0.163 2
VO2 (mp-714875) 0.2588 0.000 2
VO2 (mp-715552) 0.2658 0.000 2
VO2 (mp-714880) 0.2632 0.163 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Structure Optimization

Run Type
GGA+U
Energy Cutoff
700 eV
# of K-points
None
U Values
Co: 3.32 eV
Pseudopotentials
VASP PAW: Li_sv Co F
Final Energy/Atom
-4.5774 eV
Corrected Energy
-58.6764 eV
-58.6764 eV = -54.9284 eV (uncorrected energy) - 3.7480 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 202919
  • 202918
Submitted by
User remarks:
  • Lithium cobalt(III) 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)