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-2.647 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.063 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. |
Density3.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSr3(AsO4)2 |
Band Gap3.361 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <0 1 1> | 240.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 227.3 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 160.4 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 227.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 227.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 227.3 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 151.5 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 160.4 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 227.3 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 227.3 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 93.3 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 261.0 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 151.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 227.3 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 227.3 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 93.3 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 279.8 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 130.5 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 261.0 |
BN (mp-984) | <1 0 1> | <0 1 1> | 120.1 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 186.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 227.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 130.5 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 279.8 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 93.3 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 160.4 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 261.0 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 227.3 |
LaF3 (mp-905) | <0 0 1> | <0 1 0> | 93.3 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 75.8 |
C (mp-66) | <1 1 0> | <0 0 1> | 303.0 |
LaF3 (mp-905) | <1 0 0> | <0 1 0> | 279.8 |
LaF3 (mp-905) | <1 1 0> | <0 1 0> | 93.3 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 151.5 |
Ni (mp-23) | <1 0 0> | <1 1 0> | 160.4 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 279.8 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 227.3 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 151.5 |
LaF3 (mp-905) | <1 0 1> | <0 1 0> | 279.8 |
PbS (mp-21276) | <1 1 1> | <0 1 0> | 186.5 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 151.5 |
InP (mp-20351) | <1 1 1> | <0 1 0> | 186.5 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 227.3 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 227.3 |
Au (mp-81) | <1 1 0> | <0 0 1> | 75.8 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 261.0 |
BaTiO3 (mp-5986) | <0 0 1> | <1 1 0> | 160.4 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 227.3 |
WS2 (mp-224) | <0 0 1> | <0 1 0> | 186.5 |
C (mp-48) | <1 1 0> | <0 0 1> | 303.0 |
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 |
---|---|---|---|
Mn3(PO4)2 (mp-699908) | 0.4135 | 0.010 | 3 |
Co3(PO4)2 (mp-764887) | 0.4620 | 0.078 | 3 |
Fe3(PO4)2 (mp-764875) | 0.4829 | 0.030 | 3 |
V3(PO4)2 (mp-769535) | 0.2802 | 0.079 | 3 |
Mn3(PO4)2 (mp-565657) | 0.4724 | 0.005 | 3 |
LiVPO4 (mp-761340) | 0.5526 | 0.075 | 4 |
LiMn4(PO4)3 (mp-690452) | 0.4595 | 0.040 | 4 |
LiVSiO5 (mp-763247) | 0.5164 | 0.070 | 4 |
NaVPO5 (mp-765748) | 0.4826 | 0.030 | 4 |
Mg2PO4F (mp-6095) | 0.5474 | 0.011 | 4 |
Li2V2SiGeO10 (mp-767479) | 0.5365 | 0.060 | 5 |
FeCoPO4F (mp-705338) | 0.5205 | 0.006 | 5 |
Li2V2SiGeO10 (mp-765775) | 0.5155 | 0.061 | 5 |
LiCrPO4F (mp-762791) | 0.6005 | 0.204 | 5 |
Y4Ti13Si2(SbO14)2 (mvc-9261) | 0.6378 | 0.413 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv As O |
Final Energy/Atom-6.3667 eV |
Corrected Energy-353.5439 eV
-353.5439 eV = -331.0706 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction)
|
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)