material

LiBF4

ID:

mp-12403

DOI:

10.17188/1188780


Tags: Lithium tetrafluoroborate

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
-3.274 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
1.92 g/cm3

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

Decomposes To
Stable
Band Gap
8.256 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
P3121 [152]
Hall
P 31 2"
Point Group
32
Crystal System
trigonal

Electronic Structure

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]
LiF (mp-1138) <1 1 1> <0 0 1> 0.000 86.4
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.000 259.3
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.001 280.9
MgO (mp-1265) <1 1 1> <0 0 1> 0.002 280.9
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.002 367.3
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.003 291.6
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.003 194.5
SiC (mp-7631) <0 0 1> <0 0 1> 0.003 259.3
SiC (mp-11714) <0 0 1> <0 0 1> 0.004 259.3
KCl (mp-23193) <1 1 1> <0 0 1> 0.004 280.9
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.004 280.9
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.005 21.6
ZnO (mp-2133) <0 0 1> <0 0 1> 0.007 64.8
BN (mp-984) <0 0 1> <0 0 1> 0.007 21.6
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.008 194.5
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.009 194.5
GaN (mp-804) <1 1 0> <1 1 0> 0.009 291.6
Ni (mp-23) <1 1 1> <0 0 1> 0.009 21.6
AlN (mp-661) <0 0 1> <0 0 1> 0.009 259.3
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.009 194.4
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.010 86.4
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.010 259.3
C (mp-48) <1 0 0> <0 0 1> 0.011 194.5
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.011 280.9
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.011 280.9
CaCO3 (mp-3953) <1 1 1> <0 0 1> 0.011 151.2
GaN (mp-804) <1 1 1> <0 0 1> 0.011 216.1
LiF (mp-1138) <1 0 0> <0 0 1> 0.012 345.7
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.012 302.5
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.013 324.1
BN (mp-984) <1 0 1> <0 0 1> 0.013 237.7
Ni (mp-23) <1 0 0> <0 0 1> 0.014 237.7
Ga2O3 (mp-886) <1 1 -1> <1 0 1> 0.014 240.5
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.014 280.9
Ni (mp-23) <1 1 0> <0 0 1> 0.014 86.4
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.015 180.4
C (mp-66) <1 1 0> <0 0 1> 0.015 302.5
SiC (mp-8062) <1 0 0> <0 0 1> 0.015 151.2
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.015 194.5
SiC (mp-8062) <1 1 0> <0 0 1> 0.015 108.0
GaTe (mp-542812) <0 0 1> <1 0 0> 0.015 224.4
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.016 224.4
ZnO (mp-2133) <1 0 0> <1 1 0> 0.016 194.4
AlN (mp-661) <1 0 1> <1 0 1> 0.017 180.4
Al (mp-134) <1 1 1> <0 0 1> 0.019 86.4
AlN (mp-661) <1 1 0> <1 0 1> 0.020 240.5
C (mp-48) <0 0 1> <1 0 0> 0.020 168.3
TiO2 (mp-390) <0 0 1> <1 1 0> 0.022 291.6
Mg (mp-153) <1 1 1> <0 0 1> 0.023 216.1
InAs (mp-20305) <1 1 1> <0 0 1> 0.023 64.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
19 5 7 -1 0 0
5 19 7 1 0 0
7 7 22 0 0 0
-1 1 0 8 0 0
0 0 0 0 8 -1
0 0 0 0 -1 7
Compliance Tensor Sij (10-12Pa-1)
62.1 -11.8 -16.1 11.8 0 0
-11.8 62.1 -16.1 -11.8 0 0
-16.1 -16.1 56.6 0 0 0
11.8 -11.8 0 132.1 0 0
0 0 0 0 132.1 23.6
0 0 0 0 23.6 147.7
Shear Modulus GV
7 GPa
Bulk Modulus KV
11 GPa
Shear Modulus GR
7 GPa
Bulk Modulus KR
11 GPa
Shear Modulus GVRH
7 GPa
Bulk Modulus KVRH
11 GPa
Elastic Anisotropy
0.16
Poisson's Ratio
0.23

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
-0.05499 0.05499 0.00000 -0.04308 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.04308 0.05499
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.08890 C/m2
Crystallographic Direction vmax
-1.00000
0.00000
-0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
1.66 0.00 0.00
0.00 1.66 0.00
0.00 0.00 1.66
Dielectric Tensor εij (total)
3.62 0.00 -0.00
0.00 3.62 -0.00
-0.00 -0.00 3.11
Polycrystalline dielectric constant εpoly
(electronic contribution)
1.66
Polycrystalline dielectric constant εpoly
(total)
3.45
Refractive Index n
1.29
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
FePO4 (mp-764338) 0.3003 0.000 3
FePO4 (mp-540111) 0.2953 0.005 3
MnPO4 (mp-769764) 0.2345 0.088 3
FePO4 (mp-19109) 0.2703 0.007 3
FePO4 (mp-686962) 0.2881 0.005 3
CsLiSO4 (mp-6726) 0.6472 0.000 4
TcH4NO4 (mp-23925) 0.5569 0.028 4
H4INO4 (mp-24087) 0.6733 0.306 4
ReH4NO4 (mp-24128) 0.5902 0.000 4
CsZnPO4 (mp-559752) 0.6598 0.002 4
SiO2 (mp-555165) 0.7094 0.027 2
TiO2 (mp-553432) 0.7306 0.049 2
CeSe2 (mp-1080262) 0.7118 0.511 2
CeSe2 (mp-1080272) 0.7167 0.510 2
CeSe2 (mp-1080311) 0.6461 0.513 2
CsZnB(PO4)2 (mp-560244) 0.7251 0.000 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Li_sv B F
Final Energy/Atom
-5.6519 eV
Corrected Energy
-101.7346 eV
-101.7346 eV = -101.7346 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 171375
Submitted by
User remarks:
  • Lithium tetrafluoroborate

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)