Final Magnetic Moment0.002 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-3.562 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 eVThe 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. |
Density4.97 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.858 eVIn 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. |
Hermann MauguinI4/mcm [140] |
Hall-I 4 2c |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.000 | 155.0 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.003 | 155.0 |
SiC (mp-11714) | <0 0 1> | <1 0 1> | 0.003 | 107.7 |
SiC (mp-7631) | <0 0 1> | <1 0 1> | 0.004 | 107.7 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 0.005 | 53.8 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 0.010 | 62.0 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.011 | 155.0 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 0.015 | 107.7 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.018 | 248.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.019 | 155.0 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 0.024 | 279.0 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 0.025 | 279.0 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 0.029 | 352.2 |
TiO2 (mp-390) | <1 1 0> | <1 1 1> | 0.035 | 208.7 |
CsI (mp-614603) | <1 1 1> | <1 0 1> | 0.037 | 107.7 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.039 | 248.0 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 0.040 | 88.0 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.041 | 62.0 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.050 | 279.0 |
CsI (mp-614603) | <1 1 0> | <1 0 0> | 0.057 | 88.0 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.073 | 155.0 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.077 | 155.0 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 1> | 0.078 | 161.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.088 | 217.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 1> | 0.100 | 107.7 |
TeO2 (mp-2125) | <0 0 1> | <1 0 1> | 0.100 | 161.5 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 0.102 | 155.0 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 0.119 | 220.1 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.120 | 155.0 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 0.136 | 248.0 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 0.140 | 62.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.141 | 155.0 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 0.150 | 352.2 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 0.158 | 88.0 |
LaF3 (mp-905) | <0 0 1> | <1 0 1> | 0.172 | 323.1 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 0.178 | 176.1 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 0.183 | 352.2 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 0.196 | 44.0 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 0.214 | 279.0 |
LiAlO2 (mp-3427) | <1 1 0> | <1 0 1> | 0.217 | 323.1 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.221 | 279.0 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.224 | 186.0 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 0.230 | 155.0 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 1> | 0.240 | 53.8 |
C (mp-48) | <1 0 0> | <1 0 0> | 0.246 | 176.1 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 0.247 | 44.0 |
WS2 (mp-224) | <1 0 1> | <1 0 1> | 0.248 | 323.1 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 0.248 | 31.0 |
Al2O3 (mp-1143) | <1 0 1> | <1 0 1> | 0.250 | 269.2 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 0.250 | 215.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
297 | 83 | 112 | 0 | 0 | 0 |
83 | 297 | 112 | 0 | 0 | 0 |
112 | 112 | 311 | 0 | 0 | 0 |
0 | 0 | 0 | 102 | 0 | 0 |
0 | 0 | 0 | 0 | 102 | 0 |
0 | 0 | 0 | 0 | 0 | 108 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.0 | -0.7 | -1.2 | -0.0 | -0.0 | 0 |
-0.7 | 4.0 | -1.2 | 0.0 | 0.0 | 0 |
-1.2 | -1.2 | 4.1 | 0.0 | 0.0 | 0 |
-0.0 | 0.0 | 0.0 | 9.8 | 0.0 | 0 |
-0.0 | 0.0 | 0.0 | 0.0 | 9.8 | 0 |
0 | 0 | 0 | 0 | 0 | 9.3 |
Shear Modulus GV102 GPa |
Bulk Modulus KV169 GPa |
Shear Modulus GR102 GPa |
Bulk Modulus KR168 GPa |
Shear Modulus GVRH102 GPa |
Bulk Modulus KVRH168 GPa |
Elastic Anisotropy0.02 |
Poisson's Ratio0.25 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
6.43 | 0.00 | 0.00 |
0.00 | 6.43 | 0.00 |
0.00 | 0.00 | 6.46 |
Dielectric Tensor εij (total) |
||
---|---|---|
7.93 | 0.00 | 0.00 |
0.00 | 7.93 | 0.00 |
0.00 | 0.00 | 7.53 |
Polycrystalline dielectric constant
εpoly∞
6.44
|
Polycrystalline dielectric constant
εpoly
7.80
|
Refractive Index n2.54 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaSiO3 (mp-3387) | 0.2275 | 0.241 | 3 |
CaSiO3 (mp-3382) | 0.1389 | 0.244 | 3 |
BaZrO3 (mp-1019544) | 0.0619 | 0.000 | 3 |
LaAlO3 (mp-1080080) | 0.2508 | 0.001 | 3 |
SrHfO3 (mp-13108) | 0.2152 | 0.033 | 3 |
Sr9LaTi10O30 (mp-695042) | 0.2683 | 0.000 | 4 |
Sr2FeMoO6 (mp-905403) | 0.1994 | 0.183 | 4 |
BaNdMn2O6 (mp-25004) | 0.2785 | 0.040 | 4 |
Sr2MgOsO6 (mp-1078180) | 0.1394 | 0.000 | 4 |
Sr2TiMoO6 (mp-1078580) | 0.2049 | 0.028 | 4 |
Fe2O3 (mp-1068212) | 0.6310 | 0.860 | 2 |
Nd2O3 (mp-33029) | 0.6433 | 0.929 | 2 |
Fe4P (mp-20885) | 0.6427 | 0.686 | 2 |
Ni4O (mp-1094082) | 0.6433 | 1.732 | 2 |
Ni4N (mp-1094090) | 0.6433 | 0.067 | 2 |
NaSr8NdTi10O30 (mp-695470) | 0.2875 | 0.011 | 5 |
NaSr2LaTi4O12 (mp-694876) | 0.3296 | 0.013 | 5 |
NaSr3LaTi5O15 (mp-40830) | 0.4109 | 0.000 | 5 |
NaSr9Fe5(MoO6)5 (mp-706231) | 0.4082 | 0.020 | 5 |
NaLaMgWO6 (mp-566983) | 0.4213 | 0.027 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.4312 | 0.065 | 6 |
Explore more synthesis descriptions for materials of composition SrTiO3.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Ti_pv O |
Final Energy/Atom-8.0258 eV |
Corrected Energy-84.3801 eV
Uncorrected energy = -80.2581 eV
Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV
Corrected energy = -84.3801 eV
|
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)