material

CaTiO3

ID:

mp-754701

DOI:

10.17188/1289526


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
-3.528 eV

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

Energy Above Hull / Atom
0.028 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
3.61 g/cm3

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

Decomposes To
CaTiO3
Band Gap
3.583 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

Electronic Structure

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.001 345.9
Ge (mp-32) <1 1 1> <0 0 1> 0.003 172.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.004 296.5
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.004 296.5
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.004 296.5
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.004 222.3
InAs (mp-20305) <1 1 0> <1 0 0> 0.006 162.1
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.007 162.1
TePb (mp-19717) <1 1 0> <1 0 0> 0.013 243.1
C (mp-66) <1 1 0> <1 0 0> 0.014 162.1
SiC (mp-11714) <1 1 0> <1 0 0> 0.015 162.1
SiC (mp-7631) <1 1 0> <1 0 0> 0.015 81.0
SiC (mp-7631) <1 0 0> <1 1 0> 0.015 140.4
SiC (mp-7631) <1 0 1> <1 1 1> 0.015 142.5
BN (mp-984) <1 0 1> <0 0 1> 0.019 222.3
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.028 321.2
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.029 172.9
GaAs (mp-2534) <1 1 1> <0 0 1> 0.031 172.9
Cu (mp-30) <1 1 1> <0 0 1> 0.032 296.5
SiC (mp-11714) <0 0 1> <0 0 1> 0.033 24.7
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 0 0> 0.039 162.1
SiC (mp-7631) <0 0 1> <0 0 1> 0.039 24.7
C (mp-66) <1 0 0> <1 0 1> 0.040 254.2
TePb (mp-19717) <1 1 1> <0 0 1> 0.042 74.1
SiC (mp-8062) <1 1 1> <0 0 1> 0.053 98.8
BaTiO3 (mp-5986) <0 0 1> <1 0 1> 0.059 254.2
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.062 172.9
TiO2 (mp-390) <1 1 1> <0 0 1> 0.069 271.8
CdSe (mp-2691) <1 1 0> <1 0 0> 0.074 162.1
TbScO3 (mp-31119) <1 1 0> <1 0 1> 0.074 254.2
SiC (mp-11714) <1 1 1> <0 0 1> 0.079 271.8
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.097 162.1
GdScO3 (mp-5690) <1 1 0> <1 0 1> 0.098 254.2
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.100 222.3
GaSb (mp-1156) <1 1 0> <1 0 0> 0.102 162.1
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.102 321.2
DyScO3 (mp-31120) <1 1 0> <1 0 1> 0.107 254.2
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.111 321.2
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.118 321.2
Al (mp-134) <1 1 0> <0 0 1> 0.118 370.6
Mg (mp-153) <0 0 1> <0 0 1> 0.122 222.3
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.133 140.4
C (mp-48) <0 0 1> <0 0 1> 0.135 98.8
PbSe (mp-2201) <1 1 0> <1 0 0> 0.143 162.1
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.144 254.2
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.150 370.6
LaAlO3 (mp-2920) <1 1 0> <1 0 0> 0.170 243.1
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.172 172.9
GaN (mp-804) <0 0 1> <0 0 1> 0.180 172.9
AlN (mp-661) <1 1 1> <1 0 1> 0.183 84.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
253 119 74 7 22 0
119 253 74 -7 -22 0
74 74 197 0 0 0
7 -7 0 54 0 -22
22 -22 0 0 54 7
0 0 0 -22 7 67
Compliance Tensor Sij (10-12Pa-1)
6.0 -2.8 -1.2 -1.2 -3.6 -0.0
-2.8 6.0 -1.2 1.2 3.6 -0.0
-1.2 -1.2 6.0 0.0 -0.0 0.0
-1.2 1.2 0.0 21.9 -0.0 7.2
-3.6 3.6 0.0 -0.0 21.9 -2.4
-0.0 -0.0 0.0 7.2 -2.4 17.6
Shear Modulus GV
64 GPa
Bulk Modulus KV
138 GPa
Shear Modulus GR
54 GPa
Bulk Modulus KR
133 GPa
Shear Modulus GVRH
59 GPa
Bulk Modulus KVRH
135 GPa
Elastic Anisotropy
0.93
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
YbTiO3 (mp-753164) 0.1195 0.051 3
VCuO3 (mp-504580) 0.3166 0.069 3
NaNbO3 (mp-1078295) 0.1324 0.000 3
LiNbO3 (mp-1078377) 0.3158 0.021 3
TiCdO3 (mp-13641) 0.1303 0.000 3
Na3Mo(OF)3 (mp-18753) 0.4983 0.000 4
Li3Nb4NiO12 (mp-772009) 0.5160 0.080 4
TiFe(BiO3)2 (mp-560185) 0.4630 0.015 4
Li13Nb14ZnO42 (mp-768142) 0.4970 0.008 4
LiCoOF2 (mp-849507) 0.4616 0.151 4
Cd3N2 (mp-569957) 0.6146 0.416 2
Cr3N2 (mp-1014444) 0.5913 0.152 2
Zn3N2 (mp-9460) 0.5180 0.000 2
FeS2 (mp-850035) 0.5976 0.439 2
Ca3N2 (mp-568293) 0.6201 0.032 2
Li4Fe2TeWO12 (mp-768021) 0.6752 0.085 5
LaMgFeCuO6 (mvc-8936) 0.7267 0.092 5
LaZnFeCuO6 (mvc-9037) 0.7196 0.117 5
Li4Cr2TeWO12 (mp-775566) 0.7116 0.080 5
Li4Mn2TeWO12 (mp-768044) 0.7210 0.058 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

(1x)K0.5Na0.5NbO3x(0.80LiSbO30.20CaTiO3) (KNN-LS-CT-x) ceramics were prepared by a conventional ceramic sintering technique using analytical-grade metal oxides and carbonate powders: Na2CO3 (99%), [...]
In this experiment, the Ca(Mg1/3Ta2/3)O3 (CMT) and CaTiO3 (CT) precursor solutions were prepared by a Pechini method with the mixing of each metal citrate. The citrate solutions were made using high-p [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition CaTiO3.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ca_sv Ti_pv O
Final Energy/Atom
-8.0645 eV
Corrected Energy
-84.7673 eV
Uncorrected energy = -80.6453 eV Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV Corrected energy = -84.7673 eV

Detailed input parameters and outputs for all calculations


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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)