material

TiTl3F6

ID:

mp-15635

DOI:

10.17188/1191283


Tags: Trithallium hexafluorotitanate(III)

Material Details

Final Magnetic Moment
0.799 μB

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

Magnetic Ordering
FM
Formation Energy / Atom
-2.675 eV

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

Energy Above Hull / Atom
0.095 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

Electronic Structure

Topological data for ICSD ID 42154 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD
Crossing Type
Point
* Semimetal
Enforced Semimetal with Fermi point Degeneracy

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]
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)
-395 202.7 202.7 0 0 0
202.7 -395 202.7 0 0 0
202.7 202.7 -395 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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
K3ReH6 (mp-690789) 0.0866 0.183 3
Cs3TbF6 (mp-696965) 0.2270 0.000 3
Li6Br3N (mp-27508) 0.0693 0.070 3
V(NF2)3 (mp-1078732) 0.0108 1.442 3
K3AlF6 (mp-1095079) 0.0215 0.000 3
Cs2NaGaH6 (mp-989594) 0.0040 0.072 4
Rb2TlGaF6 (mp-989565) 0.0150 0.000 4
Cs2TlFeF6 (mp-628819) 0.0154 0.000 4
Cs2KCoF6 (mp-567007) 0.0193 0.000 4
Cs2NaAlH6 (mp-989642) 0.0256 0.000 4
Cs2KZrOF5 (mp-40143) 0.3735 0.000 5
KRb2ZrOF5 (mp-39542) 0.4024 0.020 5
KZrTl2OF5 (mp-40204) 0.4564 0.058 5
Cs2RbZrOF5 (mp-42022) 0.3151 0.006 5
Cs2ZrTlOF5 (mp-42227) 0.3903 0.017 5
Ba3LaZnReWO12 (mp-705508) 0.7220 0.057 6
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: Ti_pv Tl_d F
Final Energy/Atom
-5.0253 eV
Corrected Energy
-50.2533 eV
-50.2533 eV = -50.2533 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 42154
Submitted by
User remarks:
  • Trithallium hexafluorotitanate(III)

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)