material

Li2TiF6

ID:

mp-7603

DOI:

10.17188/1291602


Tags: Lithium hexafluorotitanate

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
-3.551 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
2.89 g/cm3

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

Decomposes To
Stable
Band Gap
4.390 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
P42/mnm [136]
Hall
-P 4n 2n
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 18313 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Au (mp-81) <1 1 1> <1 0 1> 0.000 241.4
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.003 258.1
Si (mp-149) <1 1 1> <1 1 1> 0.003 258.1
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.004 258.1
LiNbO3 (mp-3731) <1 1 0> <1 0 0> 0.005 128.5
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.005 289.8
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.006 200.7
InP (mp-20351) <1 0 0> <0 0 1> 0.006 178.4
NaCl (mp-22862) <1 0 0> <0 0 1> 0.008 289.8
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.008 111.5
Ag (mp-124) <1 1 1> <1 0 1> 0.008 241.4
Ni (mp-23) <1 0 0> <0 0 1> 0.009 111.5
AlN (mp-661) <0 0 1> <0 0 1> 0.009 178.4
BN (mp-984) <1 0 1> <1 0 0> 0.010 342.6
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.012 60.6
ZrO2 (mp-2858) <1 1 1> <1 1 1> 0.012 258.1
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.013 178.4
AlN (mp-661) <1 0 1> <1 0 0> 0.017 214.1
Fe2O3 (mp-24972) <1 0 1> <1 0 0> 0.020 299.8
PbS (mp-21276) <1 0 0> <0 0 1> 0.023 178.4
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.023 214.1
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.025 267.5
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.029 111.5
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.030 22.3
YAlO3 (mp-3792) <1 0 1> <1 1 0> 0.036 242.2
InSb (mp-20012) <1 0 0> <0 0 1> 0.038 44.6
YVO4 (mp-19133) <1 1 0> <1 0 1> 0.038 193.1
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.038 289.8
LaF3 (mp-905) <0 0 1> <1 1 1> 0.039 322.7
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.040 133.8
C (mp-66) <1 1 0> <1 0 1> 0.045 144.8
CdTe (mp-406) <1 0 0> <0 0 1> 0.045 44.6
MgO (mp-1265) <1 0 0> <0 0 1> 0.053 89.2
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.057 200.7
GaP (mp-2490) <1 1 1> <1 1 1> 0.065 258.1
Ge (mp-32) <1 1 0> <0 0 1> 0.069 334.4
KCl (mp-23193) <1 1 0> <1 0 0> 0.069 171.3
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.073 111.5
BN (mp-984) <0 0 1> <1 0 0> 0.075 256.9
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.076 178.4
LiF (mp-1138) <1 1 0> <1 1 1> 0.076 258.1
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.078 156.1
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.078 156.1
KCl (mp-23193) <1 0 0> <0 0 1> 0.079 200.7
Mg (mp-153) <1 0 0> <1 0 1> 0.080 289.7
GaN (mp-804) <0 0 1> <1 1 0> 0.081 302.8
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.083 299.8
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.084 223.0
LaF3 (mp-905) <1 0 0> <1 0 0> 0.085 214.1
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.085 111.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
84 39 25 0 0 0
39 84 25 0 0 0
25 25 99 0 0 0
0 0 0 26 0 0
0 0 0 0 26 0
0 0 0 0 0 40
Compliance Tensor Sij (10-12Pa-1)
15.7 -6.6 -2.3 0 0 0
-6.6 15.7 -2.3 0 0 0
-2.3 -2.3 11.3 0 0 0
0 0 0 38.2 0 0
0 0 0 0 38.2 0
0 0 0 0 0 24.8
Shear Modulus GV
30 GPa
Bulk Modulus KV
49 GPa
Shear Modulus GR
29 GPa
Bulk Modulus KR
49 GPa
Shear Modulus GVRH
30 GPa
Bulk Modulus KVRH
49 GPa
Elastic Anisotropy
0.26
Poisson's Ratio
0.25

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.42 0.00 0.00
0.00 2.42 0.00
0.00 0.00 2.48
Dielectric Tensor εij (total)
8.88 0.00 0.00
0.00 8.88 0.00
0.00 0.00 8.78
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.44
Polycrystalline dielectric constant εpoly
(total)
8.85
Refractive Index n
1.56
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li2MnF6 (mp-778394) 0.0925 0.000 3
Li2GeF6 (mp-7791) 0.1222 0.000 3
Ba2CaI6 (mp-753731) 0.1340 0.040 3
Li2CrF6 (mp-555112) 0.1163 0.000 3
Li2CrF6 (mp-616055) 0.1173 0.000 3
LiFe2OF5 (mp-779997) 0.2951 0.023 4
LiFe2OF5 (mp-779300) 0.3023 0.244 4
LiMnFeF6 (mp-566418) 0.2893 0.000 4
AlSb(WO4)2 (mvc-665) 0.2986 0.181 4
AlRe(WO4)2 (mvc-735) 0.3025 0.247 4
SiO2 (mp-32667) 0.2861 0.241 2
MoO2 (mp-715509) 0.2729 0.000 2
ScS2 (mp-862373) 0.2855 0.288 2
MoO2 (mp-715476) 0.2840 0.000 2
MoO2 (mp-715550) 0.2690 0.032 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

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
700 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Li_sv Ti_pv F
Final Energy/Atom
-5.7994 eV
Corrected Energy
-109.9336 eV
Uncorrected energy = -104.3896 eV Composition-based energy adjustment (-0.462 eV/atom x 12.0 atoms) = -5.5440 eV Corrected energy = -109.9336 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 18313
Submitted by
User remarks:
  • Lithium hexafluorotitanate

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)