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-1.665 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density2.83 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.810 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 |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 229.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 229.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 229.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 321.4 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 249.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 229.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 229.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 297.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 263.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 321.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 183.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 229.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 321.4 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 321.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 277.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 111.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 263.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 183.7 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 207.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 263.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 263.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 111.8 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 321.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 263.2 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 275.5 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 91.8 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 69.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 229.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 137.7 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 137.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 229.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 137.7 |
BN (mp-984) | <1 0 1> | <1 0 0> | 263.2 |
BN (mp-984) | <1 1 0> | <1 0 1> | 99.0 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 263.2 |
LiNbO3 (mp-3731) | <1 1 0> | <0 1 1> | 249.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 183.7 |
Al (mp-134) | <1 0 0> | <1 0 0> | 263.2 |
Al (mp-134) | <1 1 1> | <1 1 0> | 111.8 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 321.4 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 1> | 99.0 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 263.2 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 229.6 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 263.2 |
LiTaO3 (mp-3666) | <1 1 0> | <0 1 1> | 249.3 |
MgO (mp-1265) | <1 0 0> | <0 1 1> | 249.3 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 183.7 |
MgO (mp-1265) | <1 1 1> | <0 1 1> | 249.3 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 83.1 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 321.4 |
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 |
---|---|---|---|
SrH4O3 (mp-626727) | 0.6905 | 0.006 | 3 |
H4N2O3 (mp-625619) | 0.6350 | 0.894 | 3 |
KH5O3 (mp-676232) | 0.6646 | 0.006 | 3 |
H4N2O3 (mp-625994) | 0.7143 | 0.632 | 3 |
Ba(H2O3)2 (mp-625888) | 0.6271 | 0.000 | 3 |
CsNa2(H5O3)3 (mp-733457) | 0.6410 | 0.002 | 4 |
SrH4(ClO)2 (mp-643026) | 0.7015 | 0.011 | 4 |
CaH8(ClO2)2 (mp-721047) | 0.5080 | 0.018 | 4 |
SrH9ClO5 (mp-541339) | 0.6664 | 0.017 | 4 |
RbLi(H2N)2 (mp-510073) | 0.6917 | 0.000 | 4 |
NaH4CNO2 (mp-632685) | 0.6312 | 0.205 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: H O Ba_sv |
Final Energy/Atom-5.1655 eV |
Corrected Energy-303.3142 eV
-303.3142 eV = -289.2684 eV (uncorrected energy) - 14.0458 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)