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-1.968 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.094 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. |
Density3.65 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVPO5 + VPPbO6 + H2O |
Band Gap0.838 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 MauguinCc [9] |
HallC 2yc |
Point Groupm |
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] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 159.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 79.9 |
BaF2 (mp-1029) | <1 1 1> | <1 0 -1> | 133.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 239.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 79.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 239.8 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 124.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 319.7 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 161.8 |
Al (mp-134) | <1 0 0> | <1 0 1> | 161.8 |
InAs (mp-20305) | <1 1 1> | <1 0 -1> | 133.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 159.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 79.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 249.8 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 0> | 124.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 159.8 |
C (mp-66) | <1 1 1> | <1 0 -1> | 133.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 239.8 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 319.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 -1> | 181.3 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 319.7 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 159.8 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 239.8 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 79.9 |
PbSe (mp-2201) | <1 1 1> | <1 0 -1> | 133.5 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 124.9 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 239.8 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 79.9 |
C (mp-66) | <1 0 0> | <0 0 1> | 319.7 |
C (mp-66) | <1 1 0> | <1 0 1> | 161.8 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 319.7 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 319.7 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 -1> | 133.5 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 319.7 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 79.9 |
CdSe (mp-2691) | <1 1 0> | <1 0 1> | 161.8 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 159.8 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 319.7 |
SiC (mp-8062) | <1 1 0> | <1 0 1> | 161.8 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 319.7 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 79.9 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 159.8 |
Cu (mp-30) | <1 1 0> | <0 1 1> | 146.4 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 79.9 |
ZnTe (mp-2176) | <1 1 0> | <1 0 1> | 161.8 |
ZnTe (mp-2176) | <1 1 1> | <1 0 -1> | 133.5 |
CdSe (mp-2691) | <1 1 1> | <1 0 -1> | 133.5 |
WSe2 (mp-1821) | <0 0 1> | <1 0 -1> | 133.5 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 159.8 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 -1> | 133.5 |
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 |
---|---|---|---|
AsWO5 (mvc-5992) | 0.6575 | 0.218 | 3 |
Na2PH15O11 (mp-708993) | 0.5759 | 0.019 | 4 |
Hg3H4S2O11 (mp-721053) | 0.5545 | 0.003 | 4 |
Na5P5(H9O7)2 (mp-706715) | 0.5616 | 0.016 | 4 |
LiMo2P3O13 (mp-704198) | 0.7018 | 0.046 | 4 |
NaP(HO2)2 (mp-697367) | 0.6541 | 0.032 | 4 |
KUP(H2O3)3 (mp-721081) | 0.6170 | 0.018 | 5 |
CdPH6NO5 (mp-505364) | 0.5789 | 0.005 | 5 |
NaH8SeNO6 (mp-707532) | 0.6499 | 0.082 | 5 |
NaH8SNO6 (mp-540714) | 0.6019 | 0.005 | 5 |
K2CoH4(SeO5)2 (mp-644334) | 0.6264 | 0.000 | 5 |
NaMnP2H10NO10 (mp-761339) | 0.6457 | 0.017 | 6 |
Na4TeMo6H40(NO20)2 (mp-744242) | 0.6048 | 0.517 | 6 |
Mo2H26C8N2O5F6 (mp-600515) | 0.7047 | 0.163 | 6 |
MnH16C4N(OF2)2 (mp-743971) | 0.6862 | 0.124 | 6 |
FeH14C4NOF4 (mp-566219) | 0.6696 | 0.109 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv P H Pb_d O |
Final Energy/Atom-6.2971 eV |
Corrected Energy-341.2492 eV
-341.2492 eV = -314.8570 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 6.7280 eV (MP Advanced 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)