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-2.438 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.108 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. |
Density12.05 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHf2N2O |
Band Gap0.086 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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 0 0> | <0 0 1> | 78.2 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 333.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 182.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 286.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 364.9 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 148.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 228.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 364.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 156.4 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 131.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 260.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 142.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 286.7 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 222.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 208.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 234.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 182.4 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 333.0 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 228.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 285.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 338.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 260.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 338.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 285.7 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 228.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 148.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 208.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 260.6 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 228.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 182.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 130.3 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 148.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 208.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 260.6 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 148.0 |
Te2W (mp-22693) | <1 0 0> | <0 1 1> | 296.0 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 304.4 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 222.0 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 312.8 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 304.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 208.5 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 241.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 286.7 |
Ag (mp-124) | <1 1 0> | <1 1 1> | 241.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 364.9 |
GaSe (mp-1943) | <1 1 0> | <1 1 1> | 241.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 338.8 |
BN (mp-984) | <1 0 1> | <0 0 1> | 286.7 |
BN (mp-984) | <1 1 1> | <0 1 0> | 131.3 |
BN (mp-984) | <0 0 1> | <0 1 0> | 131.3 |
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 |
---|---|---|---|
Na2EuCl5 (mp-617407) | 0.6297 | 0.093 | 3 |
Hf2N2O (mp-752754) | 0.6259 | 0.107 | 3 |
Zr2N2O (mp-755576) | 0.0427 | 0.087 | 3 |
Zr2N2O (mp-756054) | 0.3228 | 0.112 | 3 |
Ce2Sb2Se5 (mp-1080286) | 0.6470 | 0.165 | 3 |
Tb2S3 (mp-9323) | 0.3710 | 0.000 | 2 |
Ho2S3 (mp-8956) | 0.3709 | 0.008 | 2 |
Gd2S3 (mp-608146) | 0.3616 | 0.000 | 2 |
Np2S3 (mp-504783) | 0.3828 | 0.190 | 2 |
Dy2S3 (mp-1270) | 0.3700 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hf_pv N O |
Final Energy/Atom-10.4511 eV |
Corrected Energy-211.8303 eV
-211.8303 eV = -209.0211 eV (uncorrected energy) - 2.8092 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)