material

TiCdF6

ID:

mp-623024

DOI:

10.17188/1278168


Tags: Cadmium 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
Non-magnetic
Formation Energy / Atom
-3.305 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
3.79 g/cm3

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

Decomposes To
Stable
Band Gap
4.375 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
R3 [148]
Hall
-R 3
Point Group
3
Crystal System
trigonal

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%)

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]
GaAs (mp-2534) <1 1 1> <0 0 1> 0.000 172.0
Cu (mp-30) <1 1 1> <0 0 1> 0.000 294.9
Ge (mp-32) <1 1 1> <0 0 1> 0.000 172.0
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.001 172.0
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.001 98.3
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.001 344.0
BN (mp-984) <1 0 1> <0 0 1> 0.001 221.2
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.002 294.9
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.002 294.9
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.002 294.9
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.002 221.2
GaN (mp-804) <0 0 1> <0 0 1> 0.004 172.0
C (mp-48) <1 0 0> <1 1 0> 0.005 135.4
SiC (mp-11714) <0 0 1> <0 0 1> 0.005 24.6
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.006 319.4
CdS (mp-672) <0 0 1> <0 0 1> 0.006 294.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.006 24.6
TePb (mp-19717) <1 1 1> <0 0 1> 0.006 73.7
SiC (mp-8062) <1 1 1> <0 0 1> 0.007 98.3
BN (mp-984) <0 0 1> <0 0 1> 0.008 172.0
ZnO (mp-2133) <0 0 1> <0 0 1> 0.008 294.9
SiC (mp-11714) <1 1 1> <0 0 1> 0.010 270.3
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.010 137.6
ZnO (mp-2133) <1 0 0> <1 0 0> 0.012 156.4
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.012 172.0
C (mp-48) <0 0 1> <0 0 1> 0.013 98.3
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.014 294.9
TiO2 (mp-390) <1 1 0> <1 0 0> 0.016 156.4
NaCl (mp-22862) <1 1 1> <0 0 1> 0.017 172.0
SiC (mp-7631) <1 1 1> <1 0 1> 0.018 82.0
C (mp-66) <1 1 1> <0 0 1> 0.021 294.9
Mg (mp-153) <1 1 0> <0 0 1> 0.022 147.4
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.023 294.9
WS2 (mp-224) <0 0 1> <0 0 1> 0.025 172.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.025 172.0
TiO2 (mp-390) <1 1 1> <0 0 1> 0.025 270.3
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.029 73.7
LaAlO3 (mp-2920) <1 1 1> <0 0 1> 0.030 122.9
C (mp-48) <1 0 1> <0 0 1> 0.032 368.6
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.033 196.6
Mg (mp-153) <0 0 1> <0 0 1> 0.033 172.0
SiC (mp-7631) <1 1 0> <0 0 1> 0.033 245.7
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.034 172.0
ZnO (mp-2133) <1 0 1> <0 0 1> 0.036 344.0
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.036 196.6
SiC (mp-11714) <1 1 0> <1 0 1> 0.037 163.9
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.037 368.6
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.037 24.6
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.038 319.4
CdTe (mp-406) <1 1 1> <0 0 1> 0.038 73.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
28 -12 9 -14 -5 0
-12 28 9 14 5 0
9 9 38 0 0 0
-14 14 0 24 0 5
-5 5 0 0 24 -14
0 0 0 5 -14 20
Compliance Tensor Sij (10-12Pa-1)
67 21.5 -20.6 25.8 9.8 0
21.5 67 -20.6 -25.8 -9.8 0
-20.6 -20.6 35.7 0 0 0
25.8 -25.8 0 75.3 0 -19.6
9.8 -9.8 0 0 75.3 51.7
0 0 0 -19.6 51.7 91.1
Shear Modulus GV
19 GPa
Bulk Modulus KV
12 GPa
Shear Modulus GR
10 GPa
Bulk Modulus KR
8 GPa
Shear Modulus GVRH
15 GPa
Bulk Modulus KVRH
10 GPa
Elastic Anisotropy
5.10
Poisson's Ratio
-0.01

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
23
U Values
--
Pseudopotentials
VASP PAW: Ti_pv Cd F
Final Energy/Atom
-5.4723 eV
Corrected Energy
-43.7786 eV
-43.7786 eV = -43.7786 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 16233

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)