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-1.569 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.620 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 ToKHSO4 + KHF2 |
Band Gap0.913 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 MauguinC2 [5] |
HallC 2y |
Point Group2 |
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 1 0> | <1 0 0> | 331.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 257.1 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 189.9 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 198.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 331.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 264.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 331.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 189.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 331.2 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 198.7 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 198.7 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 189.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 128.6 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 122.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 264.9 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 264.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 257.1 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 198.7 |
GaSe (mp-1943) | <1 1 0> | <1 0 -1> | 122.6 |
BN (mp-984) | <0 0 1> | <1 0 -1> | 245.2 |
Al (mp-134) | <1 1 1> | <1 0 0> | 331.2 |
CdTe (mp-406) | <1 1 0> | <1 0 -1> | 122.6 |
Al (mp-134) | <1 1 0> | <0 0 1> | 257.1 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 331.2 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 331.2 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 132.5 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 128.6 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 264.9 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 198.7 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 264.9 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 264.9 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 331.2 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 257.1 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 264.9 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 198.7 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 132.5 |
InSb (mp-20012) | <1 1 0> | <1 0 -1> | 122.6 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 331.2 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 331.2 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 264.9 |
NdGaO3 (mp-3196) | <1 0 0> | <0 1 0> | 178.0 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 331.2 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 264.9 |
MoSe2 (mp-1634) | <1 0 1> | <1 0 0> | 264.9 |
CdWO4 (mp-19387) | <1 1 0> | <1 0 0> | 331.2 |
TiO2 (mp-390) | <0 0 1> | <1 0 -1> | 245.2 |
TiO2 (mp-390) | <1 1 0> | <1 0 0> | 264.9 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 1> | 163.7 |
MgF2 (mp-1249) | <1 1 0> | <1 0 -1> | 122.6 |
MgF2 (mp-1249) | <1 1 1> | <1 0 -1> | 122.6 |
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-626260) | 0.7479 | 0.062 | 3 |
Ca(H8O5)2 (mp-626563) | 0.7359 | 0.051 | 3 |
Ca(H8O5)2 (mp-626562) | 0.6954 | 0.048 | 3 |
Ba(H8O5)2 (mp-626340) | 0.7113 | 0.052 | 3 |
NaH9O5 (mp-625455) | 0.7366 | 0.050 | 3 |
BaZn2H16O11 (mp-707945) | 0.7493 | 0.537 | 4 |
CaAsH5O6 (mp-24120) | 0.7063 | 0.018 | 4 |
SmP2H9O11 (mp-738624) | 0.6986 | 0.023 | 4 |
Na4P2H20O17 (mp-721144) | 0.7430 | 0.365 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv H S O F |
Final Energy/Atom-4.8294 eV |
Corrected Energy-183.9711 eV
-183.9711 eV = -173.8577 eV (uncorrected energy) - 10.1134 eV (MP Anion Correction)
|
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)