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-1.760 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.209 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. |
Density1.89 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMgH6(SO4)4 + H4SO5 + MgH2SO5 |
Band Gap4.235 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 236.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 330.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 141.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 236.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 141.6 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 183.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 141.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 330.3 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 236.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 141.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 236.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 330.3 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 236.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 47.2 |
Te2Mo (mp-602) | <1 0 0> | <1 0 -1> | 275.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 94.4 |
GaSe (mp-1943) | <1 0 0> | <1 0 -1> | 275.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 236.0 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 115.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 236.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 330.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 47.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 141.6 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 195.5 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 275.9 |
InAs (mp-20305) | <1 1 1> | <1 0 -1> | 275.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 330.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 330.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 330.3 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 275.9 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 141.6 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 230.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 330.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 330.3 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 330.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 330.3 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 236.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 141.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 141.6 |
BN (mp-984) | <1 1 0> | <1 0 -1> | 275.9 |
BN (mp-984) | <1 1 1> | <1 0 -1> | 275.9 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 47.2 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 141.6 |
Mg (mp-153) | <1 0 0> | <1 0 -1> | 183.9 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 330.3 |
Mg (mp-153) | <1 1 0> | <1 0 1> | 115.2 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 230.3 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 94.4 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 330.3 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 236.0 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ge7H18O23 (mp-627442) | 0.7398 | 0.093 | 3 |
Ge7H18O23 (mp-627418) | 0.7305 | 0.110 | 3 |
VPH5O7 (mp-767925) | 0.6881 | 0.061 | 4 |
ZnPH3O5 (mp-707311) | 0.5740 | 0.011 | 4 |
UAsH9O10 (mp-707182) | 0.6719 | 0.000 | 4 |
VH10SO10 (mp-743989) | 0.5890 | 0.022 | 4 |
VH10SO10 (mp-745140) | 0.5481 | 0.001 | 4 |
Fe3P8H26NO36 (mp-743549) | 0.6479 | 0.232 | 5 |
Li2VP4(HO2)8 (mp-780332) | 0.6562 | 0.052 | 5 |
LiCoH8(SO6)2 (mp-780159) | 0.5454 | 0.050 | 5 |
CrH10SNO10 (mp-745120) | 0.6333 | 0.076 | 5 |
CrP2H15N2O11 (mp-743879) | 0.6401 | 0.022 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv H S O |
Final Energy/Atom-5.4919 eV |
Corrected Energy-380.2367 eV
Uncorrected energy = -351.4807 eV
Composition-based energy adjustment (-0.503 eV/atom x 8.0 atoms) = -4.0240 eV
Composition-based energy adjustment (-0.687 eV/atom x 36.0 atoms) = -24.7320 eV
Corrected energy = -380.2367 eV
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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)