material

TiCoO3

ID:

mp-19424

DOI:

10.17188/1194434


Tags: Cobalt titanate Cobalt titanium oxide

Material Details

Final Magnetic Moment
6.000 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
-2.659 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
4.86 g/cm3

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

Decomposes To
Stable
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
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]
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.000 158.0
Au (mp-81) <1 1 1> <0 0 1> 0.001 90.3
SiC (mp-7631) <0 0 1> <0 0 1> 0.005 158.0
GaP (mp-2490) <1 1 1> <0 0 1> 0.007 158.0
SiC (mp-11714) <0 0 1> <0 0 1> 0.007 158.0
Cu (mp-30) <1 1 1> <0 0 1> 0.009 22.6
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.010 215.2
Ag (mp-124) <1 1 1> <0 0 1> 0.011 90.3
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.014 286.9
BN (mp-984) <0 0 1> <0 0 1> 0.015 203.2
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.016 203.2
Mg (mp-153) <0 0 1> <0 0 1> 0.016 270.9
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.043 143.4
Te2W (mp-22693) <0 1 0> <1 0 0> 0.047 215.2
PbSe (mp-2201) <1 1 1> <0 0 1> 0.052 67.7
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.058 124.2
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.061 270.9
WS2 (mp-224) <0 0 1> <0 0 1> 0.062 270.9
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.063 67.7
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.064 67.7
Ag (mp-124) <1 0 0> <0 0 1> 0.066 361.2
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.072 67.7
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.077 293.5
GaSb (mp-1156) <1 1 1> <0 0 1> 0.088 67.7
SiC (mp-11714) <1 1 0> <0 0 1> 0.097 270.9
Fe2O3 (mp-24972) <1 0 1> <1 0 1> 0.106 75.2
C (mp-48) <0 0 1> <0 0 1> 0.111 67.7
Si (mp-149) <1 1 0> <0 0 1> 0.118 338.6
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.119 338.6
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.122 22.6
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.124 67.7
CdSe (mp-2691) <1 1 1> <0 0 1> 0.124 67.7
Fe2O3 (mp-24972) <1 1 1> <1 1 1> 0.136 126.3
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.138 338.6
Au (mp-81) <1 0 0> <0 0 1> 0.138 361.2
GdScO3 (mp-5690) <1 0 1> <1 0 1> 0.146 225.6
CdS (mp-672) <1 0 1> <1 0 1> 0.146 225.6
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.148 71.7
Fe2O3 (mp-24972) <1 1 0> <1 1 0> 0.150 124.2
LiF (mp-1138) <1 0 0> <1 0 0> 0.150 286.9
AlN (mp-661) <1 1 1> <1 1 1> 0.158 252.5
KP(HO2)2 (mp-23959) <0 1 1> <1 0 0> 0.163 215.2
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.168 215.2
SiC (mp-11714) <1 0 0> <1 0 0> 0.178 286.9
Cu (mp-30) <1 0 0> <1 0 1> 0.182 225.6
AlN (mp-661) <1 0 1> <1 0 1> 0.183 300.7
Mg (mp-153) <1 0 1> <0 0 1> 0.202 316.0
BN (mp-984) <1 1 0> <0 0 1> 0.203 67.7
InAs (mp-20305) <1 1 0> <1 0 0> 0.205 215.2
Si (mp-149) <1 1 1> <0 0 1> 0.208 158.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
312 150 108 10 3 0
150 312 108 -10 -3 0
108 108 243 0 0 0
10 -10 0 60 0 -3
3 -3 0 0 60 10
0 0 0 -3 10 81
Compliance Tensor Sij (10-12Pa-1)
4.5 -1.8 -1.2 -1.1 -0.3 0
-1.8 4.5 -1.2 1.1 0.3 0
-1.2 -1.2 5.2 0 0 0
-1.1 1.1 0 17 0 0.5
-0.3 0.3 0 0 17 -2.1
0 0 0 0.5 -2.1 12.6
Shear Modulus GV
74 GPa
Bulk Modulus KV
178 GPa
Shear Modulus GR
70 GPa
Bulk Modulus KR
172 GPa
Shear Modulus GVRH
72 GPa
Bulk Modulus KVRH
175 GPa
Elastic Anisotropy
0.28
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
38
U Values
Co: 3.32 eV
Pseudopotentials
VASP PAW: O Ti_pv Co
Final Energy/Atom
-7.8258 eV
Corrected Energy
-86.2199 eV
-86.2199 eV = -78.2582 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction) - 3.7480 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 48107
  • 16548
  • 38158

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)