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-1.759 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.013 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. |
Density5.42 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSb2O3 + ZnO |
Band Gap2.729 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 MauguinP42/mbc [135] |
Hall-P 4c 2ab |
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.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 275.4 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 223.7 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 149.1 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 298.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 158.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 223.7 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 263.6 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 263.6 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 316.3 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 149.1 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 223.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 300.6 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 74.6 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 52.7 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 263.6 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 298.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 149.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 210.9 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 263.6 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 149.1 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 210.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 263.6 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 263.6 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 298.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 275.4 |
BN (mp-984) | <0 0 1> | <1 0 0> | 263.6 |
BN (mp-984) | <1 0 1> | <1 1 0> | 298.2 |
BN (mp-984) | <1 1 0> | <1 0 0> | 263.6 |
BN (mp-984) | <1 1 1> | <1 0 0> | 263.6 |
Al (mp-134) | <1 0 0> | <1 1 0> | 149.1 |
Al (mp-134) | <1 1 0> | <1 0 0> | 210.9 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 316.3 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 225.5 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 0> | 223.7 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 298.2 |
TeO2 (mp-2125) | <0 1 0> | <1 1 1> | 211.7 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 210.9 |
TeO2 (mp-2125) | <1 1 0> | <1 1 0> | 298.2 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 263.6 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 316.3 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 158.2 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 75.2 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 0> | 105.4 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 52.7 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 223.7 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 158.2 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 225.5 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 0 0> | 158.2 |
C (mp-66) | <1 0 0> | <1 0 0> | 263.6 |
C (mp-66) | <1 1 0> | <1 0 0> | 52.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
115 | 32 | 32 | 0 | 0 | 0 |
32 | 48 | 40 | 0 | 0 | 0 |
32 | 40 | 48 | 0 | 0 | 0 |
0 | 0 | 0 | 23 | 0 | 0 |
0 | 0 | 0 | 0 | 15 | 0 |
0 | 0 | 0 | 0 | 0 | 15 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.9 | -3.9 | -3.9 | 0 | 0 | 0 |
-3.9 | 72.9 | -58.7 | 0 | 0 | 0 |
-3.9 | -58.7 | 72.9 | 0 | 0 | 0 |
0 | 0 | 0 | 43.2 | 0 | 0 |
0 | 0 | 0 | 0 | 68.8 | 0 |
0 | 0 | 0 | 0 | 0 | 68.8 |
Shear Modulus GV18 GPa |
Bulk Modulus KV46 GPa |
Shear Modulus GR10 GPa |
Bulk Modulus KR42 GPa |
Shear Modulus GVRH14 GPa |
Bulk Modulus KVRH44 GPa |
Elastic Anisotropy3.50 |
Poisson's Ratio0.36 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mg(SbO2)2 (mp-27219) | 0.1899 | 0.000 | 3 |
Fe(SbO2)2 (mp-656060) | 0.1691 | 0.000 | 3 |
Ni(SbO2)2 (mp-541605) | 0.1748 | 0.017 | 3 |
Mn(SbO2)2 (mp-19231) | 0.1448 | 0.000 | 3 |
Fe(SbO2)2 (mp-510588) | 0.1990 | 0.000 | 3 |
Al3Cr3(SbO8)2 (mp-773244) | 0.4823 | 0.130 | 4 |
LiFe2OF5 (mp-777210) | 0.4773 | 0.558 | 4 |
Cr3Co3(SbO8)2 (mp-761807) | 0.4876 | 0.130 | 4 |
TaAl(WO4)2 (mvc-640) | 0.4893 | 0.088 | 4 |
V3Cr3(SbO8)2 (mp-776725) | 0.4915 | 0.118 | 4 |
Sn5O6 (mp-978114) | 0.4538 | 0.000 | 2 |
WO2 (mvc-2118) | 0.4706 | 0.042 | 2 |
MoO2 (mvc-13677) | 0.4811 | 0.078 | 2 |
VO2 (mp-25145) | 0.4776 | 0.123 | 2 |
Pb3O4 (mp-22633) | 0.4546 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn Sb O |
Final Energy/Atom-5.5443 eV |
Corrected Energy-166.2332 eV
Uncorrected energy = -155.2412 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Corrected energy = -166.2332 eV
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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)