material

TiCdO3

ID:

mp-13641

DOI:

10.17188/1189698


Tags: Cadmium titanium oxide - LT

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
Unknown
Formation Energy / Atom
-2.696 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
5.63 g/cm3

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

Decomposes To
Stable
Band Gap
2.923 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
We have not yet calculated a detailed bandstructure for this material
  • 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]
GaN (mp-804) <0 0 1> <0 0 1> 0.006 170.7
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.011 170.7
LaF3 (mp-905) <0 0 1> <0 0 1> 0.013 317.0
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 0 0> 0.019 160.3
CdS (mp-672) <0 0 1> <0 0 1> 0.020 292.6
ZnO (mp-2133) <1 1 0> <1 0 0> 0.026 240.5
Cu (mp-30) <1 1 1> <0 0 1> 0.031 292.6
GaAs (mp-2534) <1 1 1> <0 0 1> 0.032 170.7
BN (mp-984) <0 0 1> <0 0 1> 0.041 170.7
ZnO (mp-2133) <0 0 1> <0 0 1> 0.044 292.6
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.058 138.8
BN (mp-984) <1 0 1> <0 0 1> 0.059 219.5
DyScO3 (mp-31120) <1 1 0> <1 0 1> 0.084 251.3
Ge (mp-32) <1 1 1> <0 0 1> 0.092 170.7
GaN (mp-804) <1 0 0> <0 0 1> 0.096 219.5
InAs (mp-20305) <1 1 0> <1 0 0> 0.100 160.3
SrTiO3 (mp-4651) <1 1 0> <1 0 1> 0.105 251.3
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.107 341.4
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.110 97.5
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.115 292.6
Mg (mp-153) <1 1 0> <0 0 1> 0.117 146.3
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.117 160.3
TbScO3 (mp-31119) <1 1 0> <1 0 1> 0.120 251.3
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.120 292.6
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.125 365.8
GaN (mp-804) <1 1 0> <0 0 1> 0.130 146.3
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.143 251.3
SrTiO3 (mp-4651) <0 0 1> <1 0 1> 0.143 251.3
NaCl (mp-22862) <1 1 1> <0 0 1> 0.150 170.7
TePb (mp-19717) <1 1 0> <1 0 0> 0.151 240.5
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.154 195.1
C (mp-66) <1 1 0> <1 0 0> 0.155 160.3
SiC (mp-7631) <1 0 0> <1 1 0> 0.167 138.8
SiC (mp-7631) <1 1 0> <1 0 0> 0.167 80.2
SiC (mp-11714) <1 1 0> <1 0 0> 0.168 160.3
SiC (mp-7631) <1 0 1> <1 1 1> 0.168 141.0
Al (mp-134) <1 1 0> <0 0 1> 0.171 365.8
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.177 48.8
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.182 170.7
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.184 292.6
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.185 292.6
TiO2 (mp-390) <1 1 1> <0 0 1> 0.186 268.3
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.186 292.6
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.187 219.5
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.190 167.6
ZnO (mp-2133) <1 0 1> <0 0 1> 0.199 341.4
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.202 268.3
CsI (mp-614603) <1 0 0> <1 0 1> 0.219 251.3
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.219 48.8
C (mp-66) <1 1 1> <0 0 1> 0.219 292.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
266 138 93 11 -11 0
138 266 93 -11 11 0
93 93 199 0 -0 0
11 -11 0 34 0 11
-11 11 -0 0 34 11
0 0 0 11 11 64
Compliance Tensor Sij (10-12Pa-1)
5.9 -2.8 -1.5 -2.7 2.7 0
-2.8 5.9 -1.5 2.7 -2.7 0
-1.5 -1.5 6.4 0 0 0
-2.7 2.7 0 32.7 0 -5.5
2.7 -2.7 0 0 32.7 -5.4
0 0 0 -5.5 -5.4 17.5
Shear Modulus GV
53 GPa
Bulk Modulus KV
153 GPa
Shear Modulus GR
43 GPa
Bulk Modulus KR
147 GPa
Shear Modulus GVRH
48 GPa
Bulk Modulus KVRH
150 GPa
Elastic Anisotropy
1.19
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
38
U Values
--
Pseudopotentials
VASP PAW: O Ti_pv Cd
Final Energy/Atom
-6.9985 eV
Corrected Energy
-74.1990 eV
-74.1990 eV = -69.9853 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 15989
User remarks:
  • DEPRECATED
  • SEVERE BUG IN ICSD CONVERSION

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)