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-2.446 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.100 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. |
Density11.10 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHf2N2O |
Band Gap1.926 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 MauguinCm [8] |
HallC 2y |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 335.6 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 214.5 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 239.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 214.5 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 335.6 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 239.2 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 143.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 268.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 312.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 134.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 187.6 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 143.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 133.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 178.4 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 348.5 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 239.2 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 237.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 239.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 133.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 279.6 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 214.5 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 178.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 279.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 134.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 267.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 187.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 287.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 321.7 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 -1> | 143.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 134.0 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 187.6 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 348.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 134.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 160.8 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 239.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 223.0 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 160.8 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 241.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 134.0 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 160.8 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 268.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 348.5 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 223.0 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 321.7 |
YVO4 (mp-19133) | <1 0 1> | <1 0 -1> | 143.5 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 335.6 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 214.5 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 178.4 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 294.9 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 134.0 |
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 |
---|---|---|---|
Zr2N2O (mp-775863) | 0.2248 | 0.071 | 3 |
Zr2N2O (mp-755368) | 0.3234 | 0.059 | 3 |
Hf2N2O (mp-755314) | 0.3406 | 0.073 | 3 |
Zr2N2O (mp-776273) | 0.2815 | 0.066 | 3 |
Zr2N2O (mp-776245) | 0.4861 | 0.059 | 3 |
Li7VO5F (mp-764775) | 0.5392 | 0.067 | 4 |
Li7Mn(OF)3 (mp-764343) | 0.5067 | 0.085 | 4 |
Li7Mn(OF)3 (mp-767191) | 0.5484 | 0.273 | 4 |
Li9Mn2AlO8 (mp-770680) | 0.5926 | 0.602 | 4 |
Li7Co(OF)3 (mp-763913) | 0.5775 | 0.101 | 4 |
Ho2O3 (mp-558336) | 0.3376 | 0.046 | 2 |
Sc2O3 (mp-558748) | 0.3174 | 0.074 | 2 |
Lu2O3 (mp-556477) | 0.3146 | 0.057 | 2 |
Tm2O3 (mp-556253) | 0.3220 | 0.051 | 2 |
Er2O3 (mp-2460) | 0.3269 | 0.048 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hf_pv N O |
Final Energy/Atom-10.4591 eV |
Corrected Energy-158.9929 eV
-158.9929 eV = -156.8861 eV (uncorrected energy) - 2.1069 eV (MP Anion Correction)
|
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)