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-1.633 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.016 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. |
Density2.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZnPH4NO4 + ZnP2H7NO8 + H2O + Zn3(PO4)2 + ZnP2 |
Band Gap4.985 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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 0> | 303.5 |
AlN (mp-661) | <1 1 1> | <0 1 -1> | 228.4 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 303.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 276.5 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 247.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 220.0 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 276.5 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 303.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 303.5 |
CdS (mp-672) | <1 0 0> | <0 1 -1> | 228.4 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 247.2 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 247.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 -1> | 152.3 |
Te2W (mp-22693) | <1 1 0> | <0 1 -1> | 228.4 |
YVO4 (mp-19133) | <1 0 0> | <0 1 -1> | 228.4 |
Te2Mo (mp-602) | <1 0 0> | <0 1 -1> | 228.4 |
Te2Mo (mp-602) | <1 0 1> | <0 1 -1> | 228.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 276.5 |
GaSe (mp-1943) | <1 0 0> | <1 -1 0> | 200.2 |
BN (mp-984) | <1 0 1> | <1 0 -1> | 220.0 |
BN (mp-984) | <1 1 1> | <1 -1 -1> | 135.5 |
GaSe (mp-1943) | <1 1 0> | <0 1 0> | 227.6 |
BN (mp-984) | <1 1 0> | <0 1 0> | 303.5 |
Al (mp-134) | <1 0 0> | <0 1 1> | 247.2 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 276.5 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 276.5 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 276.5 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 227.6 |
TiO2 (mp-2657) | <0 0 1> | <1 1 -1> | 131.7 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 138.2 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 -1> | 220.0 |
Mg (mp-153) | <1 0 0> | <0 1 -1> | 152.3 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 276.5 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 276.5 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 276.5 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 -1> | 220.0 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 276.5 |
BaTiO3 (mp-5986) | <1 0 1> | <1 -1 1> | 211.9 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 0> | 303.5 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 151.7 |
SiC (mp-11714) | <1 0 1> | <0 1 0> | 227.6 |
SiC (mp-11714) | <1 1 1> | <1 0 0> | 276.5 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 303.5 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 -1> | 263.5 |
Ga2O3 (mp-886) | <1 1 -1> | <1 0 1> | 240.3 |
Au (mp-81) | <1 1 0> | <0 0 1> | 276.5 |
CdSe (mp-2691) | <1 1 0> | <1 0 0> | 276.5 |
C (mp-48) | <1 0 1> | <1 0 -1> | 220.0 |
C (mp-48) | <1 1 1> | <0 1 0> | 303.5 |
ZrO2 (mp-2858) | <0 1 0> | <0 1 0> | 227.6 |
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 |
---|---|---|---|
Ge7H18O23 (mp-627442) | 0.7387 | 0.093 | 3 |
Co2P2H12O13 (mp-782822) | 0.5055 | 0.129 | 4 |
Zn3P2(H2O3)4 (mp-706444) | 0.4712 | 0.035 | 4 |
Mg2P2H12O13 (mp-721158) | 0.4915 | 0.015 | 4 |
MnH10SO9 (mp-541186) | 0.5135 | 0.019 | 4 |
Zn2P2H12O11 (mp-696085) | 0.3994 | 0.021 | 4 |
ZnH20S2(NO7)2 (mp-696089) | 0.4015 | 0.016 | 5 |
Mg3B2P2(H9O10)2 (mp-707392) | 0.4276 | 0.009 | 5 |
MnP3H12NO7 (mp-578744) | 0.4676 | 0.053 | 5 |
NiP3H12NO7 (mp-566355) | 0.4323 | 0.164 | 5 |
CoP3H12NO7 (mp-604979) | 0.4354 | 0.164 | 5 |
InBP2H5NO9 (mp-752709) | 0.5608 | 0.000 | 6 |
NaNi3P4H8NO16 (mp-761432) | 0.4633 | 0.052 | 6 |
CaH20C4S4(NO6)2 (mp-24272) | 0.5599 | 0.177 | 6 |
NiH32C8S4(NO5)2 (mp-579895) | 0.5035 | 0.150 | 6 |
LiH8C2S2NO5 (mp-605006) | 0.5160 | 0.196 | 6 |
Al2P2H8C2NO8F (mp-708964) | 0.7049 | 0.050 | 7 |
Li2CuP6H20C2(N3O11)2 (mp-721086) | 0.7069 | 0.047 | 7 |
NaAgH16C4S4(NO5)2 (mp-605018) | 0.5899 | 0.215 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn P H N O |
Final Energy/Atom-5.4813 eV |
Corrected Energy-327.8824 eV
-327.8824 eV = -312.4321 eV (uncorrected energy) - 15.4504 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)