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-1.355 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.033 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. |
Density1.34 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH2O |
Band Gap5.557 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 MauguinP212121 [19] |
HallP 2ac 2ab |
Point Group222 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 1 0> | 198.1 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 264.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 128.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 257.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 128.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 257.8 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 322.2 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 224.6 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 92.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 67.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 225.6 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 132.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 257.8 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 230.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 257.8 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 270.3 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 245.4 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 297.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 224.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 322.2 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 225.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 322.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 64.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 67.6 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 224.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 322.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 128.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 230.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 322.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 290.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 32.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 32.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 46.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 230.6 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 225.6 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 224.6 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 257.8 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 46.1 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 184.5 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 230.6 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 363.1 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 264.1 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 138.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 96.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 257.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 193.3 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 230.6 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 163.6 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 230.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 257.8 |
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 |
---|---|---|---|
LiH3O2 (mp-27281) | 0.7234 | 0.002 | 3 |
H2CO (mp-625082) | 0.7396 | 0.314 | 3 |
LiH3O2 (mp-625211) | 0.7327 | 0.002 | 3 |
H6N2O (mp-625374) | 0.7297 | 0.111 | 3 |
HClO4 (mp-706301) | 0.6494 | 0.019 | 3 |
RbLi2(H2N)3 (mp-722455) | 0.7194 | 0.006 | 4 |
SnH4(ClO)2 (mp-721686) | 0.6312 | 0.006 | 4 |
H4NClO (mp-24019) | 0.7252 | 0.201 | 4 |
HgH2NCl (mp-643754) | 0.6987 | 0.101 | 4 |
H3SNO3 (mp-757595) | 0.6848 | 0.078 | 4 |
H2O (mp-696735) | 0.3195 | 0.019 | 2 |
H2O (mp-24043) | 0.3424 | 0.025 | 2 |
H2O (mp-557082) | 0.0635 | 0.034 | 2 |
H2O (mp-558958) | 0.1577 | 0.034 | 2 |
H2O (mp-697111) | 0.5362 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: H O |
Final Energy/Atom-4.9305 eV |
Corrected Energy-185.9266 eV
-185.9266 eV = -177.4991 eV (uncorrected energy) - 8.4275 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)