Final Magnetic Moment0.001 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-2.216 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.025 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. |
Density3.41 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToKDy(CO3)2 + Dy2(SO4)3 + H2O + CS14 + K2SO4 + CO2 |
Band Gap3.122 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 283.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 169.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 339.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 169.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 239.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 169.8 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 158.7 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 128.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 257.4 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 183.0 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 214.6 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 257.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 169.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 283.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 283.0 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 283.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 283.0 |
BN (mp-984) | <1 0 0> | <0 0 1> | 339.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 339.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 183.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 283.0 |
MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 273.6 |
MoS2 (mp-1434) | <1 0 1> | <0 0 1> | 283.0 |
Al (mp-134) | <1 0 0> | <0 1 1> | 214.6 |
Al (mp-134) | <1 1 1> | <1 0 0> | 257.4 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 169.8 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 128.7 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 283.0 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 339.6 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 169.8 |
TeO2 (mp-2125) | <0 1 1> | <1 0 -1> | 239.6 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 226.4 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 257.4 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 226.4 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 339.6 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 56.6 |
PbS (mp-21276) | <1 1 1> | <1 0 0> | 128.7 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 157.7 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 169.8 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 169.8 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 257.4 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 226.4 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 339.6 |
CdSe (mp-2691) | <1 1 1> | <1 0 0> | 128.7 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 169.8 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 339.6 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 339.6 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 257.4 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 283.0 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 257.4 |
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 |
---|---|---|---|
Bi2B2O7 (mp-768952) | 0.7012 | 0.410 | 3 |
LaP3H3O10 (mp-723406) | 0.7351 | 0.606 | 4 |
CaB3H7O9 (mp-720430) | 0.7037 | 0.005 | 4 |
CaB3H13O12 (mp-733877) | 0.7344 | 0.012 | 4 |
K2Be(CO2)4 (mp-557246) | 0.6596 | 0.042 | 4 |
PuH8(SO6)2 (mp-24478) | 0.6797 | 0.000 | 4 |
HoPH5CO7 (mp-557828) | 0.5737 | 0.119 | 5 |
ErPH5CO7 (mp-558204) | 0.5724 | 0.120 | 5 |
EuPH5CO7 (mp-555522) | 0.5674 | 0.120 | 5 |
NdPH5CO7 (mp-556305) | 0.5778 | 0.112 | 5 |
GdPH5CO7 (mp-556657) | 0.5773 | 0.115 | 5 |
TbAgH2C2SO9 (mp-866806) | 0.5696 | 0.048 | 6 |
DyAgH2C2SO9 (mp-866657) | 0.5579 | 0.055 | 6 |
GdH6C6Cl3(O3F2)3 (mp-605688) | 0.6143 | 0.337 | 6 |
DyH6C6Cl3(O3F2)3 (mp-605302) | 0.6142 | 0.197 | 6 |
CaRe2H6C(NO5)2 (mp-696020) | 0.4641 | 0.031 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Dy_3 H C S O |
Final Energy/Atom-6.7368 eV |
Corrected Energy-459.0946 eV
-459.0946 eV = -431.1583 eV (uncorrected energy) - 27.9363 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)