material

TiCdO3

ID:

mp-20940

DOI:

10.17188/1196133


Tags: Cadmium titanate

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
-2.652 eV

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

Energy Above Hull / Atom
0.040 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
6.03 g/cm3

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

Decomposes To
TiCdO3
Band Gap
2.464 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
Pmc21 [26]
Hall
P 2c 2
Point Group
mm2
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 51698 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%)

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]
Cu (mp-30) <1 1 0> <0 1 0> 0.015 166.2
InSb (mp-20012) <1 1 0> <0 1 0> 0.017 124.6
CdTe (mp-406) <1 1 0> <0 1 0> 0.021 124.6
CdS (mp-672) <1 0 0> <1 0 1> 0.025 259.5
TiO2 (mp-390) <1 1 1> <0 0 1> 0.026 328.1
SiC (mp-7631) <1 0 1> <1 1 0> 0.030 237.7
Ni (mp-23) <1 1 0> <0 1 0> 0.035 332.3
Te2Mo (mp-602) <0 0 1> <0 1 1> 0.041 153.4
C (mp-48) <0 0 1> <1 1 0> 0.047 297.1
MoSe2 (mp-1634) <1 1 0> <1 1 1> 0.047 265.9
MgO (mp-1265) <1 0 0> <1 1 0> 0.049 237.7
BaF2 (mp-1029) <1 1 0> <0 1 0> 0.050 166.2
Si (mp-149) <1 1 1> <0 1 0> 0.050 207.7
CeO2 (mp-20194) <1 1 1> <0 1 0> 0.051 207.7
Cu (mp-30) <1 0 0> <1 1 0> 0.055 118.8
BN (mp-984) <1 1 0> <0 1 0> 0.058 166.2
LaAlO3 (mp-2920) <1 1 0> <0 1 0> 0.064 124.6
AlN (mp-661) <0 0 1> <0 1 1> 0.064 51.1
SiC (mp-11714) <0 0 1> <0 0 1> 0.067 149.1
DyScO3 (mp-31120) <0 0 1> <0 1 0> 0.067 124.6
GaN (mp-804) <0 0 1> <0 0 1> 0.068 89.5
SiC (mp-7631) <0 0 1> <0 0 1> 0.068 149.1
InSb (mp-20012) <1 1 1> <0 1 1> 0.073 153.4
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.075 89.5
CdTe (mp-406) <1 1 1> <0 1 1> 0.085 153.4
PbSe (mp-2201) <1 1 0> <0 1 0> 0.089 166.2
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.089 238.6
LaAlO3 (mp-2920) <0 0 1> <0 1 1> 0.090 51.1
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.104 119.3
SiC (mp-11714) <1 1 1> <0 0 1> 0.107 328.1
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.109 297.4
LiGaO2 (mp-5854) <0 0 1> <0 1 0> 0.109 83.1
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.114 89.5
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.116 149.1
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.124 127.5
GaSb (mp-1156) <1 1 0> <0 1 0> 0.128 166.2
LaAlO3 (mp-2920) <1 1 1> <0 1 1> 0.129 255.7
KTaO3 (mp-3614) <1 1 0> <0 1 0> 0.134 249.3
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.135 29.8
Si (mp-149) <1 0 0> <0 0 1> 0.137 29.8
MoS2 (mp-1434) <1 1 0> <0 0 1> 0.139 119.3
Te2Mo (mp-602) <1 0 0> <0 1 0> 0.139 166.2
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.140 268.5
C (mp-48) <1 0 0> <1 1 1> 0.140 133.0
TbScO3 (mp-31119) <0 0 1> <0 1 0> 0.143 124.6
LiF (mp-1138) <1 0 0> <0 0 1> 0.144 268.5
GaP (mp-2490) <1 1 1> <0 1 0> 0.155 207.7
MoS2 (mp-1434) <1 0 0> <0 1 1> 0.158 204.6
SiC (mp-7631) <1 0 0> <1 1 0> 0.163 237.7
CdSe (mp-2691) <1 1 0> <0 1 0> 0.165 166.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
219 113 81 0 0 0
113 298 107 0 0 0
81 107 233 0 0 0
0 0 0 78 0 0
0 0 0 0 41 0
0 0 0 0 0 73
Compliance Tensor Sij (10-12Pa-1)
6 -1.8 -1.2 0 0 0
-1.8 4.6 -1.5 0 0 0
-1.2 -1.5 5.4 0 0 0
0 0 0 12.9 0 0
0 0 0 0 24.3 0
0 0 0 0 0 13.7
Shear Modulus GV
68 GPa
Bulk Modulus KV
150 GPa
Shear Modulus GR
64 GPa
Bulk Modulus KR
145 GPa
Shear Modulus GVRH
66 GPa
Bulk Modulus KVRH
148 GPa
Elastic Anisotropy
0.37
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ca3Mo2O7 (mvc-3696) 0.3583 0.127 3
CdCoO3 (mp-761349) 0.3352 0.182 3
NdMnO3 (mp-25051) 0.3502 0.287 3
PrMnO3 (mp-25037) 0.3460 0.000 3
LaMnO3 (mp-629046) 0.3212 0.120 3
CaTaNO2 (mp-556340) 0.3309 0.010 4
PrMgV2O6 (mvc-9384) 0.2840 0.137 4
PrZn(CoO3)2 (mvc-9664) 0.3424 0.108 4
HoZn(CoO3)2 (mvc-10230) 0.2920 0.124 4
CaHoV2O6 (mvc-10337) 0.3542 0.034 4
Pb3O4 (mp-636813) 0.6596 0.038 2
Ca5Y3Ti5Mn3O24 (mp-743716) 0.3265 0.156 5
Ca5Dy3Ti5Mn3O24 (mp-743698) 0.3309 0.018 5
CaDyMnSnO6 (mp-706325) 0.3075 0.211 5
CaSmMnSnO6 (mp-698702) 0.3073 0.176 5
LaMgCrNiO6 (mvc-9871) 0.3009 0.423 5
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 Cd O
Final Energy/Atom
-6.9596 eV
Corrected Energy
-147.6189 eV
-147.6189 eV = -139.1914 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 51698
Submitted by
User remarks:
  • Cadmium titanate

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)