Final Magnetic Moment0.000 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-3.161 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. |
Density5.96 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.133 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/mmm [139] |
Hall-I 4 2 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 290.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 226.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 322.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 193.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 290.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 371.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 145.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 32.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 226.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 290.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 80.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 80.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 258.3 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 266.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 322.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 242.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 339.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 274.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 80.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 125.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 129.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 226.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 161.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 64.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 80.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 32.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 226.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 290.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 16.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 90.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 306.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 322.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 258.3 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 209.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 16.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 113.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 145.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 242.1 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 290.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 209.9 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 274.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 177.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 209.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 209.9 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 290.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 145.3 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 242.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 242.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 258.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 96.9 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.33 | 0.00 | -0.00 |
0.00 | 4.33 | 0.00 |
-0.00 | 0.00 | 3.75 |
Dielectric Tensor εij (total) |
||
---|---|---|
76.26 | 0.00 | -0.00 |
0.00 | 76.27 | 0.00 |
-0.00 | 0.00 | 12.55 |
Polycrystalline dielectric constant
εpoly∞
4.13
|
Polycrystalline dielectric constant
εpoly
55.03
|
Refractive Index n2.03 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ba4Ti3O10 (mp-771189) | 0.6479 | 0.022 | 3 |
Ba3Zr2S7 (mp-554172) | 0.6520 | 0.017 | 3 |
Li7Br3O2 (mp-28592) | 0.5940 | 0.026 | 3 |
Rb3Mn2Br7 (mp-28002) | 0.6720 | 0.023 | 3 |
Sr3V2O7 (mp-25111) | 0.6751 | 0.000 | 3 |
Ba3SrTa2O9 (mp-7980) | 0.6416 | 0.015 | 4 |
La3Ti2N3O4 (mp-754172) | 0.6203 | 0.056 | 4 |
La3Ti2N3O4 (mp-754845) | 0.5953 | 0.060 | 4 |
Sr3Co2S2O5 (mvc-3221) | 0.5786 | 0.493 | 4 |
Sr3Cr2S2O5 (mvc-3223) | 0.6492 | 0.298 | 4 |
Ba3CaZrWO9 (mp-736122) | 0.7366 | 0.175 | 5 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Sr_sv Ta_pv O |
Final Energy/Atom-7.9395 eV |
Corrected Energy-100.0832 eV
Uncorrected energy = -95.2742 eV
Composition-based energy adjustment (-0.687 eV/atom x 7.0 atoms) = -4.8090 eV
Corrected energy = -100.0832 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)