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-1.757 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density2.10 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToP2H9NO8 + ZnP2H7NO8 |
Band Gap4.971 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 212.0 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 287.0 |
AlN (mp-661) | <1 1 1> | <1 -1 0> | 228.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 320.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 320.6 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 318.0 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 243.2 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 265.0 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 256.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 287.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 320.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 -1> | 317.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 -1> | 273.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 287.0 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 265.0 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 320.6 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 265.0 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 320.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 318.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 212.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 162.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 287.0 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 240.3 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 265.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 256.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 287.0 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 172.2 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 318.0 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 160.2 |
CdS (mp-672) | <1 1 1> | <0 1 -1> | 205.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 212.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 212.1 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 318.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 265.0 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 320.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 53.0 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 265.2 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 212.1 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 212.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 265.2 |
Te2Mo (mp-602) | <1 0 0> | <1 0 -1> | 320.6 |
Ag (mp-124) | <1 1 0> | <0 1 -1> | 273.4 |
Ag (mp-124) | <1 1 1> | <1 -1 0> | 152.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 172.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 212.1 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 265.2 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 265.2 |
BN (mp-984) | <1 0 1> | <1 0 -1> | 256.5 |
BN (mp-984) | <1 1 0> | <1 0 0> | 172.2 |
BN (mp-984) | <1 1 1> | <1 1 -1> | 237.8 |
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 |
---|---|---|---|
As3(HO2)5 (mp-27404) | 0.6425 | 0.000 | 3 |
Ti7Cr12O48 (mp-853216) | 0.7092 | 0.091 | 3 |
Ge7H18O23 (mp-627442) | 0.6868 | 0.093 | 3 |
Ge7H18O23 (mp-627418) | 0.7466 | 0.110 | 3 |
NiB6(H8O9)2 (mp-743612) | 0.5238 | 0.032 | 4 |
MnH8(SO6)2 (mp-779401) | 0.5391 | 0.074 | 4 |
AlH11SO10 (mp-722527) | 0.5525 | 0.000 | 4 |
MnH10SO9 (mp-541186) | 0.5400 | 0.019 | 4 |
MnH10SeO9 (mp-542221) | 0.4922 | 0.017 | 4 |
TeP4H26(NO5)4 (mp-722988) | 0.4396 | 0.034 | 5 |
NiP4H16(NO8)2 (mp-762563) | 0.2030 | 0.013 | 5 |
TeP2H16N2O13 (mp-707772) | 0.3783 | 0.045 | 5 |
CoP4H16(NO8)2 (mp-25495) | 0.1236 | 0.000 | 5 |
MnP4H16(NO8)2 (mp-542425) | 0.0909 | 0.000 | 5 |
AlNiH16N(OF)6 (mp-773587) | 0.5364 | 0.024 | 6 |
AlCuH28S2ClO22 (mp-706670) | 0.5247 | 0.006 | 6 |
GaH20C2S2NO14 (mp-556589) | 0.5092 | 0.065 | 6 |
AlZnH16N(OF)6 (mp-773079) | 0.5345 | 0.003 | 6 |
Be2CoH20N2(O3F4)2 (mp-25732) | 0.6223 | 0.000 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn P H N O |
Final Energy/Atom-5.8233 eV |
Corrected Energy-238.3461 eV
-238.3461 eV = -227.1094 eV (uncorrected energy) - 11.2366 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)