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-1.253 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.764 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. |
Density2.15 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToKHSO4 + H2O + MgH2SO5 |
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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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) | <1 0 0> | <1 0 1> | 295.3 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 144.9 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 236.1 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 160.0 |
AlN (mp-661) | <1 1 0> | <1 -1 0> | 244.5 |
AlN (mp-661) | <1 1 1> | <1 -1 0> | 244.5 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 240.0 |
CeO2 (mp-20194) | <1 1 0> | <1 -1 1> | 296.2 |
CeO2 (mp-20194) | <1 1 1> | <1 1 -1> | 306.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 96.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 -1> | 184.1 |
GaAs (mp-2534) | <1 1 1> | <0 1 -1> | 223.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 338.0 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 295.3 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 153.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 214.5 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 241.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 250.3 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 202.0 |
SiO2 (mp-6930) | <1 0 0> | <1 -1 0> | 244.5 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 240.0 |
SiO2 (mp-6930) | <1 1 1> | <0 1 -1> | 313.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 250.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 191.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 268.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 -1> | 184.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 282.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 193.2 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 338.0 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 161.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 96.6 |
ZnSe (mp-1190) | <1 1 0> | <1 1 -1> | 184.1 |
ZnSe (mp-1190) | <1 1 1> | <0 1 -1> | 223.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 114.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 -1> | 184.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 -1> | 313.5 |
CdS (mp-672) | <0 0 1> | <1 -1 0> | 244.5 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 282.7 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 161.6 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 268.0 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 114.9 |
LiF (mp-1138) | <1 1 0> | <1 1 -1> | 184.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 178.8 |
Al (mp-134) | <1 0 0> | <0 1 0> | 114.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 236.2 |
Al (mp-134) | <1 1 0> | <1 1 -1> | 184.1 |
Al (mp-134) | <1 1 1> | <0 1 -1> | 313.5 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 323.1 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 323.1 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 306.3 |
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 |
---|---|---|---|
Sr(H8O5)2 (mp-626210) | 0.5125 | 0.062 | 3 |
NaH9O5 (mp-626165) | 0.6460 | 0.052 | 3 |
Sr(H8O5)2 (mp-625824) | 0.4834 | 0.035 | 3 |
Ca(H8O5)2 (mp-626275) | 0.6995 | 0.029 | 3 |
Na2Mo(H2O3)2 (mp-603592) | 0.6329 | 0.149 | 4 |
MgH12SO9 (mp-697114) | 0.7392 | 0.308 | 4 |
CaH8(BrO6)2 (mp-745067) | 0.5886 | 0.096 | 4 |
TaO10 (mp-684958) | 0.6554 | 0.462 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Mg_pv H S O |
Final Energy/Atom-4.8486 eV |
Corrected Energy-100.4726 eV
-100.4726 eV = -92.1227 eV (uncorrected energy) - 8.3498 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)