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-1.471 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.622 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. |
Density1.56 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMgH6(SO4)4 + MgS2O7 + MgH2SO5 |
Band Gap1.840 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 |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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> | 342.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 264.1 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 213.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 342.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 271.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 158.5 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 299.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 211.3 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 213.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 316.9 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 256.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 316.9 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 299.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 298.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 132.6 |
Te2W (mp-22693) | <0 1 1> | <1 0 -1> | 176.9 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 132.6 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 298.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 264.1 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 299.3 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 213.8 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 213.8 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 265.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 316.9 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 265.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 264.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 158.5 |
BN (mp-984) | <1 1 0> | <1 0 -1> | 265.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 211.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 342.1 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 298.8 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 216.8 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 256.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 211.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 -1> | 294.8 |
BN (mp-984) | <1 0 1> | <0 0 1> | 158.5 |
BN (mp-984) | <1 1 1> | <0 1 0> | 171.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 213.8 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 199.2 |
Al (mp-134) | <1 1 0> | <0 0 1> | 211.3 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 299.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 132.6 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 -1> | 88.5 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 213.8 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 105.6 |
Al (mp-134) | <1 0 0> | <0 1 1> | 271.8 |
Al (mp-134) | <1 1 1> | <0 0 1> | 316.9 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 1> | 135.9 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 171.0 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <0 0 1> | 158.5 |
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 |
---|---|---|---|
In(IO3)3 (mp-23400) | 0.4923 | 0.000 | 3 |
Te(HO)6 (mp-626012) | 0.5218 | 0.050 | 3 |
Fe(IO3)3 (mp-24993) | 0.5322 | 0.097 | 3 |
Ga(IO3)3 (mp-561104) | 0.5473 | 0.000 | 3 |
Ni(WO4)2 (mvc-700) | 0.5272 | 0.242 | 3 |
CrHSe3O8 (mp-762136) | 0.6336 | 0.000 | 4 |
SbSeCl7O (mp-572726) | 0.5996 | 0.000 | 4 |
SbAs3(S2F3)2 (mp-560107) | 0.6164 | 0.046 | 4 |
SnSe2(Cl4O)2 (mp-560193) | 0.5465 | 0.000 | 4 |
MgH12(ClO3)2 (mp-696845) | 0.6316 | 0.009 | 4 |
TiF4 (mvc-13239) | 0.6596 | 0.075 | 2 |
VF4 (mp-766790) | 0.7142 | 0.046 | 2 |
Mn2F7 (mp-765941) | 0.6262 | 0.033 | 2 |
TeI4 (mp-651155) | 0.6986 | 0.002 | 2 |
V2F7 (mp-765242) | 0.6913 | 0.089 | 2 |
TiMnH12(OF)6 (mp-867077) | 0.6152 | 0.008 | 5 |
KMnH4Cl3O2 (mp-743617) | 0.6051 | 0.000 | 5 |
TiZnH12(OF)6 (mp-866807) | 0.6174 | 0.020 | 5 |
FeH12Pt(ClO)6 (mp-542912) | 0.6024 | 0.000 | 5 |
FeH12Pt(ClO)6 (mp-605175) | 0.5317 | 0.000 | 5 |
AgAsS6N4(OF3)2 (mp-649756) | 0.7164 | 0.142 | 6 |
AsSeS2N2ClF6 (mp-561321) | 0.7397 | 0.065 | 6 |
Te2As2Se8S(OF6)2 (mp-557236) | 0.7231 | 0.075 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv H S O |
Final Energy/Atom-5.2396 eV |
Corrected Energy-149.2339 eV
Uncorrected energy = -136.2299 eV
Composition-based energy adjustment (-0.503 eV/atom x 4.0 atoms) = -2.0120 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Corrected energy = -149.2339 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)