Final Magnetic Moment0.198 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-3.030 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.145 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. |
Density3.30 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMg2SiO4 + H2 |
Band Gap0.000 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 MauguinPm [6] |
HallP 2y |
Point Groupm |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 1 0> | 194.2 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 194.2 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 339.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 269.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 67.4 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 249.1 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 339.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 97.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 166.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 134.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 67.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 339.9 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 242.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 67.4 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 48.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 249.1 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 257.2 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 257.2 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 339.9 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 291.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 269.4 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 242.8 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 119.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 339.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 269.4 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 48.6 |
BN (mp-984) | <0 0 1> | <0 1 0> | 242.8 |
BN (mp-984) | <1 0 1> | <0 1 0> | 242.8 |
BN (mp-984) | <1 1 1> | <0 1 0> | 339.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 242.8 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 249.1 |
Al (mp-134) | <1 1 1> | <0 1 0> | 339.9 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 218.7 |
Al (mp-134) | <1 1 0> | <0 1 0> | 339.9 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 97.1 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 145.7 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 0> | 145.7 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 194.2 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 339.9 |
MgO (mp-1265) | <1 0 0> | <1 1 0> | 109.3 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 83.0 |
C (mp-66) | <1 0 0> | <0 1 0> | 194.2 |
C (mp-66) | <1 1 0> | <0 1 0> | 194.2 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 97.1 |
GdScO3 (mp-5690) | <1 0 1> | <0 1 1> | 166.1 |
GdScO3 (mp-5690) | <1 1 0> | <0 1 0> | 194.2 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 242.8 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 291.4 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 269.4 |
PbS (mp-21276) | <1 0 0> | <0 1 0> | 145.7 |
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 |
---|---|---|---|
Mg16Si8HO32 (mp-707516) | 0.7057 | 0.141 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Si H O |
Final Energy/Atom-6.6803 eV |
Corrected Energy-402.7601 eV
Uncorrected energy = -380.7761 eV
Composition-based energy adjustment (-0.687 eV/atom x 32.0 atoms) = -21.9840 eV
Corrected energy = -402.7601 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)