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-2.217 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.423 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. |
Density4.36 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToP3(WO6)2 + Mg2P2O7 + Mg(PO3)2 + W |
Band Gap1.641 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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 1 0> | 304.5 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 243.6 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 243.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 312.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 162.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 312.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 312.8 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 243.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 250.2 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 182.7 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 312.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 81.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 250.2 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 243.6 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 261.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 312.8 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 162.4 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 261.9 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 250.2 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 304.5 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 243.6 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 87.3 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 243.6 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 182.7 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 312.8 |
Al (mp-134) | <1 0 0> | <1 0 0> | 81.2 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 243.6 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 312.8 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 187.7 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 1> | 120.0 |
Al (mp-134) | <1 1 0> | <0 0 1> | 250.2 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 304.5 |
LiTaO3 (mp-3666) | <1 1 1> | <1 0 0> | 243.6 |
MgO (mp-1265) | <1 1 0> | <0 1 1> | 261.9 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 304.5 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 125.1 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 304.5 |
TeO2 (mp-2125) | <1 0 1> | <1 0 1> | 240.0 |
C (mp-66) | <1 0 0> | <0 1 0> | 304.5 |
C (mp-66) | <1 1 1> | <0 0 1> | 312.8 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 162.4 |
C (mp-66) | <1 1 0> | <1 0 0> | 162.4 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 312.8 |
LaF3 (mp-905) | <0 0 1> | <0 1 0> | 304.5 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 312.8 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 312.8 |
InP (mp-20351) | <1 1 0> | <0 1 0> | 304.5 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 162.4 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 312.8 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 304.5 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnPO4 (mp-772265) | 0.5572 | 0.031 | 3 |
Na2Ge2O5 (mp-772769) | 0.5293 | 0.032 | 3 |
FePO4 (mp-566014) | 0.5598 | 0.010 | 3 |
Na2Si2O5 (mp-556307) | 0.4980 | 0.001 | 3 |
LiIO4 (mp-29473) | 0.6017 | 0.035 | 3 |
LiVP2O7 (mp-763651) | 0.3346 | 0.112 | 4 |
LiNiP2O7 (mp-766068) | 0.3304 | 0.080 | 4 |
LiMnP2O7 (mp-31926) | 0.3993 | 0.021 | 4 |
LiFeP2O7 (mp-762629) | 0.4007 | 0.230 | 4 |
Li2NiP2O7 (mp-765144) | 0.3985 | 0.053 | 4 |
KNaFe(Si2O5)2 (mp-19130) | 0.6889 | 0.082 | 5 |
KNaMn(Si2O5)2 (mp-647442) | 0.6816 | 0.129 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: Mg_pv P W_pv O |
Final Energy/Atom-6.8307 eV |
Corrected Energy-337.6211 eV
-337.6211 eV = -300.5529 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 17.4040 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)