Final Magnetic Moment0.149 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-1.480 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.255 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. |
Density4.21 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAs2O3 + SbAsO5 + SbO2 |
Band Gap0.000 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 259.9 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 147.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 343.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 294.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 294.5 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 188.9 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 283.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 147.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 86.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 245.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 173.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 343.6 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 86.6 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 123.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 188.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 245.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 49.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 245.4 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 173.3 |
Te2Mo (mp-602) | <1 0 1> | <1 1 -1> | 164.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 343.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 94.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 86.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 188.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 259.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 294.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 259.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 343.6 |
BN (mp-984) | <1 0 1> | <1 0 0> | 283.3 |
BN (mp-984) | <1 1 0> | <0 0 1> | 343.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 196.4 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 259.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 283.3 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 245.4 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 283.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 -1> | 259.9 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 123.1 |
Al (mp-134) | <1 0 0> | <1 0 -1> | 259.9 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 196.4 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 -1> | 173.3 |
CdTe (mp-406) | <1 1 0> | <1 0 -1> | 259.9 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 94.4 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 147.3 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 283.3 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 245.4 |
LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 245.4 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 283.3 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 98.2 |
TiO2 (mp-2657) | <1 0 1> | <1 0 -1> | 259.9 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 343.6 |
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 |
---|---|---|---|
V2Re2O11 (mp-704848) | 0.6890 | 0.197 | 3 |
SbPO4 (mvc-9505) | 0.6807 | 0.185 | 3 |
Sn3(AsO4)4 (mvc-6184) | 0.5797 | 0.182 | 3 |
Bi3(AsO4)4 (mvc-6172) | 0.4944 | 0.216 | 3 |
Co3(AsO4)4 (mvc-6165) | 0.6851 | 0.214 | 3 |
LiSb(PO3)4 (mp-759251) | 0.7056 | 0.049 | 4 |
LiNi(PO3)5 (mp-705004) | 0.7056 | 0.096 | 4 |
NaCu(PO3)4 (mp-776597) | 0.7117 | 0.006 | 4 |
LiCr(PO4)2 (mp-697692) | 0.6752 | 0.079 | 4 |
CaP2WO7 (mvc-6968) | 0.6898 | 0.201 | 4 |
Li2FeP2HO8 (mp-705456) | 0.7395 | 0.180 | 5 |
Li2SbP(OF3)2 (mp-776357) | 0.6538 | 0.088 | 5 |
LiAg2P3(HO5)2 (mp-695951) | 0.7368 | 0.020 | 5 |
Na2Al2Si3(HO3)4 (mp-510599) | 0.6504 | 0.565 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sb As O |
Final Energy/Atom-5.7822 eV |
Corrected Energy-288.4529 eV
-288.4529 eV = -265.9796 eV (uncorrected energy) - 22.4733 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)