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-1.137 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.020 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. |
Density6.55 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAgTeO3 |
Band Gap1.661 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 97.2 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 340.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 97.2 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 291.6 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 340.2 |
LiF (mp-1138) | <1 0 0> | <1 1 -1> | 217.3 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 340.2 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 97.2 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 285.0 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 243.0 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 97.2 |
BN (mp-984) | <0 0 1> | <0 1 0> | 340.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 285.0 |
BN (mp-984) | <1 0 1> | <0 1 1> | 258.7 |
LiNbO3 (mp-3731) | <1 1 1> | <0 1 1> | 258.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 291.6 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 340.2 |
Al (mp-134) | <1 0 0> | <1 0 -1> | 97.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 340.2 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 -1> | 291.5 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 243.0 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 291.6 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 340.2 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 243.0 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 86.2 |
CdTe (mp-406) | <1 1 0> | <1 0 -1> | 194.4 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 243.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 97.2 |
TeO2 (mp-2125) | <0 0 1> | <0 1 1> | 258.7 |
TeO2 (mp-2125) | <1 0 0> | <1 0 -1> | 291.5 |
TeO2 (mp-2125) | <1 0 1> | <1 0 1> | 156.5 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 285.0 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 243.0 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 291.6 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 243.0 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 243.0 |
LiTaO3 (mp-3666) | <1 1 1> | <0 1 1> | 258.7 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 243.0 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 238.8 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 -1> | 291.5 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 71.3 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 285.0 |
MgO (mp-1265) | <1 1 1> | <0 1 0> | 97.2 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 340.2 |
TiO2 (mp-2657) | <1 1 0> | <1 0 1> | 156.5 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 340.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 213.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 194.4 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 213.8 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 71.3 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
KCdCl3 (mp-23442) | 0.6157 | 0.000 | 3 |
BaLaI5 (mp-772219) | 0.6025 | 0.080 | 3 |
Ca3Sn4S11 (mp-866622) | 0.5685 | 0.195 | 3 |
SmCrS3 (mp-15932) | 0.6231 | 0.181 | 3 |
NaGa(TeO3)2 (mp-554193) | 0.6284 | 0.002 | 4 |
Pr2Ti3(ClO4)2 (mp-554363) | 0.7288 | 0.000 | 4 |
Na2Te4WO12 (mp-562125) | 0.6797 | 0.000 | 4 |
NaFe(TeO3)2 (mp-565956) | 0.7336 | 0.165 | 4 |
NaCu(IO3)3 (mp-554430) | 0.6978 | 0.016 | 4 |
Na2S5 (mp-28127) | 0.6866 | 0.000 | 2 |
Ca10La6Mg3Ti13O48 (mp-695254) | 0.7339 | 0.014 | 5 |
LaMgFeAgO6 (mvc-8987) | 0.7433 | 0.091 | 5 |
LaZnCrCuO6 (mvc-9926) | 0.7479 | 0.294 | 5 |
Sr2Cu2Te(BrO3)2 (mp-555814) | 0.7079 | 0.023 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ag Te O |
Final Energy/Atom-4.8798 eV |
Corrected Energy-212.0458 eV
-212.0458 eV = -195.1909 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction)
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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)