material

SrTiO3

ID:

mp-5229

DOI:

10.17188/1263154


Tags: Tausonite Strontium titanate - LT Strontium titanate Strontium titanate(IV) Strontium titanium trioxide

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
-3.573 eV

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

Energy Above Hull / Atom
0.001 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
4.96 g/cm3

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

Decomposes To
SrTiO3
Band Gap
1.783 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic
We have not yet calculated a detailed bandstructure for this material

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]
SiC (mp-7631) <0 0 1> <1 1 1> 0.000 107.8
SiC (mp-11714) <0 0 1> <1 1 1> 0.000 107.8
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.005 53.9
GaN (mp-804) <0 0 1> <1 1 1> 0.007 27.0
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.007 44.0
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.007 62.3
C (mp-66) <1 1 0> <1 1 0> 0.009 198.1
PbSe (mp-2201) <1 0 0> <1 0 0> 0.010 77.8
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.014 31.1
CdS (mp-672) <0 0 1> <1 1 1> 0.022 107.8
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.023 280.2
GaN (mp-804) <1 1 0> <1 1 0> 0.025 88.0
GaSb (mp-1156) <1 0 0> <1 0 0> 0.029 77.8
Au (mp-81) <1 1 0> <1 1 0> 0.032 198.1
Au (mp-81) <1 0 0> <1 0 0> 0.032 140.1
CdS (mp-672) <1 1 0> <1 1 0> 0.043 198.1
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.046 233.5
PbS (mp-21276) <1 1 1> <1 1 1> 0.047 188.7
CsI (mp-614603) <1 1 1> <1 1 1> 0.050 107.8
CsI (mp-614603) <1 1 0> <1 1 0> 0.050 88.0
CsI (mp-614603) <1 0 0> <1 0 0> 0.050 62.3
CdSe (mp-2691) <1 0 0> <1 0 0> 0.051 77.8
SiC (mp-8062) <1 1 0> <1 1 0> 0.055 242.1
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.098 80.9
Ag (mp-124) <1 1 0> <1 1 0> 0.104 198.1
Ag (mp-124) <1 0 0> <1 0 0> 0.104 140.1
GaSe (mp-1943) <0 0 1> <1 1 1> 0.108 242.6
Ni (mp-23) <1 0 0> <1 0 0> 0.109 62.3
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.111 132.1
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.123 107.8
InP (mp-20351) <1 1 0> <1 1 0> 0.140 198.1
InP (mp-20351) <1 0 0> <1 0 0> 0.141 140.1
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.144 280.2
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.148 155.6
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.149 44.0
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.153 186.8
SiC (mp-8062) <1 0 0> <1 0 0> 0.160 77.8
KCl (mp-23193) <1 1 0> <1 1 0> 0.170 176.1
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.170 77.8
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.185 171.2
Mg (mp-153) <1 1 0> <1 1 0> 0.186 88.0
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.186 171.2
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.190 132.1
LiAlO2 (mp-3427) <1 1 0> <1 1 1> 0.195 323.5
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.199 220.1
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.217 140.1
NdGaO3 (mp-3196) <1 0 1> <1 1 1> 0.217 53.9
C (mp-48) <1 0 0> <1 1 0> 0.220 176.1
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.229 77.8
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.231 295.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
319 100 100 0 0 0
100 319 100 0 0 0
100 100 319 0 0 0
0 0 0 110 0 0
0 0 0 0 110 0
0 0 0 0 0 110
Compliance Tensor Sij (10-12Pa-1)
3.7 -0.9 -0.9 0.0 -0.0 0.0
-0.9 3.7 -0.9 0.0 0.0 -0.0
-0.9 -0.9 3.7 -0.0 0.0 0.0
0.0 0.0 -0.0 9.1 -0.0 -0.0
-0.0 0.0 0.0 -0.0 9.1 -0.0
0.0 -0.0 0.0 -0.0 -0.0 9.1
Shear Modulus GV
110 GPa
Bulk Modulus KV
173 GPa
Shear Modulus GR
110 GPa
Bulk Modulus KR
173 GPa
Shear Modulus GVRH
110 GPa
Bulk Modulus KVRH
173 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.24

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BaPuO3 (mp-7143) 0.0000 0.023 3
Fe3RhN (mp-580234) 0.0000 0.000 3
KMgF3 (mp-3448) 0.0000 0.000 3
BaZrO3 (mp-3834) 0.0000 0.000 3
RbFeF3 (mp-614034) 0.0000 0.251 3
Ba2VFeO6 (mp-1096778) 0.0000 2.427 4
Ba2ScSbO6 (mp-20709) 0.0000 2.193 4
Ba2YbSbO6 (mp-14223) 0.0000 1.748 4
Ba2YSbO6 (mp-14226) 0.0000 2.084 4
Ba2NbFeO6 (mp-1096853) 0.0000 2.746 4
Ba3Sb2 (mp-1013582) 0.0000 0.415 2
Ca3Bi2 (mp-1013735) 0.0000 0.366 2
Ba3N2 (mp-1013528) 0.0000 0.679 2
Ba3P2 (mp-1013551) 0.0000 0.447 2
Sr3Bi2 (mp-1013587) 0.0000 0.372 2
BaLaMgBiO6 (mp-41414) 0.0488 0.095 5
BaLaMgNbO6 (mp-39288) 0.0712 0.072 5
SrLaNbZnO6 (mp-41918) 0.0665 0.126 5
SrLaMnCoO6 (mp-40761) 0.0404 0.007 5
Sr6Ca2MnFe7O24 (mp-1075969) 0.0482 0.019 5
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) 0.7380 0.036 6
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

Polymers that form a complex with metal ions from nitrate salts can be used to prepare precursors for the production of high temperature superconductor (HTSC) ceramics that can be processed using adva [...]
All the samples were prepared on SrTiO3 single crystalline substrates (001)-oriented, using the same number of laser ablation pulses (N=5000) and stencils with the same aperture diameter (350nm). [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition SrTiO3.

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: Sr_sv Ti_pv O
Final Energy/Atom
-8.0250 eV
Corrected Energy
-42.2317 eV
-42.2317 eV = -40.1249 eV (uncorrected energy) - 2.1069 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 187619
  • 187480
  • 181652
  • 65089
  • 80874
  • 182762
  • 187296
  • 186895
  • 65090
  • 192314
  • 248379
  • 65088
  • 76186
  • 262269
  • 80872
  • 186725
  • 184455
  • 23076
  • 91899
  • 182764
  • 80871
  • 201256
  • 290370
  • 182763
  • 248380
  • 80873
  • 290617
  • 56092
  • 184921
  • 170091
  • 27045
  • 56717
  • 191828
  • 94573

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)