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-1.392 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.078 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. |
Density2.36 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZn2P2O7 + PH3O4 + ZnP2 + H2O |
Band Gap4.815 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 238.3 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 238.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 234.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 234.5 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 240.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 175.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 258.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 158.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 238.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 238.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 317.7 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 158.8 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 238.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 293.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 175.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 240.6 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 158.8 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 317.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 258.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 258.8 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 160.4 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 258.8 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 219.5 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 158.8 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 219.5 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 238.3 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 158.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 175.9 |
GaSe (mp-1943) | <1 0 0> | <1 0 -1> | 258.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 293.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 58.6 |
BN (mp-984) | <1 1 0> | <0 0 1> | 234.5 |
BN (mp-984) | <1 1 1> | <0 0 1> | 234.5 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 234.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 225.8 |
Al (mp-134) | <1 0 0> | <1 0 -1> | 258.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 225.8 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 317.7 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 238.3 |
CdTe (mp-406) | <1 0 0> | <1 0 1> | 219.5 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 238.3 |
TeO2 (mp-2125) | <0 0 1> | <1 0 -1> | 258.8 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 293.2 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 234.5 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 317.7 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 234.5 |
SiC (mp-7631) | <1 1 1> | <0 0 1> | 234.5 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 234.5 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 234.5 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 234.5 |
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 |
---|---|---|---|
TaAsO5 (mvc-5357) | 0.6490 | 0.165 | 3 |
BiAsO5 (mvc-5296) | 0.6553 | 0.239 | 3 |
SbAsO5 (mvc-5268) | 0.7333 | 0.178 | 3 |
Mg3(PO6)2 (mp-867981) | 0.6906 | 0.555 | 3 |
SbAs2Cl13 (mp-27786) | 0.7186 | 0.000 | 3 |
CoPH3O4 (mp-745087) | 0.3870 | 0.226 | 4 |
MgH8(ClO6)2 (mp-989229) | 0.3862 | 0.009 | 4 |
NaH2ClO5 (mp-540550) | 0.4108 | 0.008 | 4 |
FeP(H2O3)2 (mp-542760) | 0.3994 | 0.172 | 4 |
AlP(H2O3)2 (mp-24398) | 0.4021 | 0.025 | 4 |
CoPH6O6F (mp-743618) | 0.3977 | 0.007 | 5 |
MnP3H12NO7 (mp-578744) | 0.3421 | 0.050 | 5 |
NiP3H12NO7 (mp-566355) | 0.4090 | 0.164 | 5 |
CoP3H12NO7 (mp-604979) | 0.4003 | 0.164 | 5 |
MgFe2P2(HO)18 (mp-25521) | 0.4231 | 0.094 | 5 |
NaNi3P4H8NO16 (mp-761432) | 0.5810 | 0.052 | 6 |
NiH44C12N8(ClO5)2 (mp-746343) | 0.4879 | 0.148 | 6 |
LiH8C2S2NO5 (mp-605006) | 0.5645 | 0.196 | 6 |
MnH16C4N(OF2)2 (mp-743971) | 0.5417 | 0.170 | 6 |
NaH2CSO4F3 (mp-601202) | 0.5753 | 0.162 | 6 |
Al2P2H8C2NO8F (mp-708964) | 0.6875 | 0.050 | 7 |
H24RuC7S3NCl3O4 (mp-738597) | 0.6850 | 0.206 | 7 |
NaAgH16C4S4(NO5)2 (mp-605018) | 0.5634 | 0.215 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn P H O |
Final Energy/Atom-5.1602 eV |
Corrected Energy-302.7110 eV
Uncorrected energy = -288.9710 eV
Composition-based energy adjustment (-0.687 eV/atom x 20.0 atoms) = -13.7400 eV
Corrected energy = -302.7110 eV
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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)