material

TiTl3F6

ID:

mp-15635

DOI:

10.17188/1191283


Tags: Trithallium hexafluorotitanate(III)

Material Details

Final Magnetic Moment
-0.949 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-2.671 eV

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

Energy Above Hull / Atom
0.097 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
6.37 g/cm3

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

Decomposes To
TiTl2F6 + Tl
Band Gap
0.000 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

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
LiNbO3 (mp-3731) <1 1 1> <1 0 0> -0.011 260.2
Si (mp-149) <1 1 1> <1 0 0> -0.010 260.2
CeO2 (mp-20194) <1 1 1> <1 0 0> -0.009 260.2
YAlO3 (mp-3792) <1 0 1> <1 1 0> -0.007 245.3
AlN (mp-661) <1 1 0> <1 1 0> -0.001 245.3
Te2W (mp-22693) <0 0 1> <1 1 0> 0.000 245.3
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.001 86.7
Ag (mp-124) <1 0 0> <1 0 0> 0.001 86.7
ZnO (mp-2133) <0 0 1> <1 1 1> 0.001 150.2
Au (mp-81) <1 0 0> <1 0 0> 0.002 86.7
SiC (mp-7631) <1 1 0> <1 1 0> 0.004 245.3
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.004 122.6
SiC (mp-8062) <1 0 0> <1 0 0> 0.004 173.4
SiC (mp-8062) <1 1 0> <1 1 0> 0.005 245.3
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.005 86.7
GaP (mp-2490) <1 1 1> <1 0 0> 0.006 260.2
TePb (mp-19717) <1 0 0> <1 0 0> 0.006 86.7
TePb (mp-19717) <1 1 0> <1 1 0> 0.006 122.6
Ni (mp-23) <1 1 1> <1 1 1> 0.009 150.2
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.012 122.6
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.023 260.2
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.035 260.2
CdTe (mp-406) <1 0 0> <1 0 0> 0.036 86.7
CdTe (mp-406) <1 1 0> <1 1 0> 0.036 122.6
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.036 245.3
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.041 260.2
InSb (mp-20012) <1 0 0> <1 0 0> 0.043 86.7
InSb (mp-20012) <1 1 0> <1 1 0> 0.043 122.6
LiNbO3 (mp-3731) <1 1 0> <1 0 0> 0.046 260.2
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.053 86.7
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.056 122.6
YAlO3 (mp-3792) <0 1 1> <1 1 0> 0.082 245.3
InP (mp-20351) <1 0 0> <1 0 0> 0.104 173.4
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.159 260.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
31 32 32 0 0 0
32 31 32 0 0 -0
32 32 31 -0 0 0
0 0 -0 -1 0 0
0 0 0 0 -1 0
0 -0 0 0 0 -1
Compliance Tensor Sij (10-12Pa-1)
-394.9 202.7 202.7 0 0 0
202.7 -394.9 202.7 0 0 0
202.7 202.7 -394.9 0 0 0
0 0 0 -746.1 0 0
0 0 0 0 -746.1 0
0 0 0 0 0 -746.1
Shear Modulus GV
-1 GPa
Bulk Modulus KV
32 GPa
Shear Modulus GR
-1 GPa
Bulk Modulus KR
32 GPa
Shear Modulus GVRH
-1 GPa
Bulk Modulus KVRH
32 GPa
Elastic Anisotropy
0.27
Poisson's Ratio
0.52

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: F Ti_pv Tl_d
Final Energy/Atom
-5.0233 eV
Corrected Energy
-50.2334 eV
-50.2334 eV = -50.2334 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 42154

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)