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-1.816 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. |
Density1.85 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.756 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 MauguinPmn21 [31] |
HallP 2ac 2 |
Point Groupmm2 |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 171.4 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 1> | 243.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 214.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 214.2 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 162.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 299.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 299.9 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 162.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 299.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 171.4 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 275.8 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 243.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 171.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 171.4 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 266.5 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 233.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 171.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 342.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 85.7 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 155.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 42.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 299.9 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 162.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 214.2 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 243.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 214.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 214.2 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 214.2 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 233.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 171.4 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 266.5 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 243.5 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 214.2 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 214.2 |
Te2Mo (mp-602) | <1 1 0> | <0 1 0> | 275.8 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 311.3 |
MoS2 (mp-1434) | <1 1 0> | <1 0 0> | 233.5 |
Al (mp-134) | <1 1 0> | <0 0 1> | 342.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 171.4 |
BN (mp-984) | <1 0 1> | <0 0 1> | 342.8 |
BN (mp-984) | <1 1 1> | <1 0 0> | 233.5 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 233.5 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 171.4 |
MoS2 (mp-1434) | <1 0 0> | <1 0 1> | 266.5 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 214.2 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 128.5 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 128.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | 214.2 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 266.5 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 311.3 |
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 |
---|---|---|---|
Ge7H18O23 (mp-627442) | 0.7276 | 0.093 | 3 |
MgP(HO)7 (mp-23734) | 0.4782 | 0.012 | 4 |
VH14SO11 (mp-541434) | 0.5081 | 0.176 | 4 |
MgH14SO11 (mp-24396) | 0.4256 | 0.012 | 4 |
NiH14SO11 (mp-25786) | 0.4399 | 0.017 | 4 |
VH14SO11 (mp-744221) | 0.5120 | 0.176 | 4 |
RbMgAs(H6O5)2 (mp-559463) | 0.3219 | 0.000 | 5 |
MgTlP(H6O5)2 (mp-554894) | 0.2391 | 0.000 | 5 |
RbMgP(H6O5)2 (mp-604725) | 0.2642 | 0.000 | 5 |
MgTlAs(H6O5)2 (mp-556009) | 0.2544 | 0.000 | 5 |
Li2VP4(H2O3)6 (mp-780300) | 0.4645 | 0.080 | 5 |
AlNiH16N(OF)6 (mp-773587) | 0.6457 | 0.024 | 6 |
NaNi3P4H8NO16 (mp-761432) | 0.6571 | 0.052 | 6 |
KNaZrSi3H4O11 (mp-773906) | 0.6185 | 0.000 | 6 |
AlCuH28S2ClO22 (mp-706670) | 0.6618 | 0.006 | 6 |
Be2CoH20N2(O3F4)2 (mp-25732) | 0.4935 | 0.000 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Mg_pv P H O |
Final Energy/Atom-5.3942 eV |
Corrected Energy-283.7572 eV
-283.7572 eV = -269.7114 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)