Final Magnetic Moment0.949 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.423 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density2.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToKHSeO4 + CuO + H2O |
Band Gap0.589 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 -1> | 124.3 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 197.5 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 289.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 239.9 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 296.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 319.8 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 296.3 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 239.9 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 153.1 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 231.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 319.8 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 256.2 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 231.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 296.3 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 248.7 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 231.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 80.0 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 289.9 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 239.9 |
YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 124.3 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 173.9 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 173.9 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 239.9 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 228.5 |
BN (mp-984) | <0 0 1> | <1 1 0> | 256.2 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 173.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 319.8 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 159.9 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 173.9 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 239.9 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 231.9 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 239.9 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 231.9 |
Mg (mp-153) | <1 0 0> | <1 0 -1> | 248.7 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 159.9 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 153.1 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 173.9 |
C (mp-66) | <1 1 0> | <0 1 0> | 289.9 |
GaP (mp-2490) | <1 0 0> | <1 0 1> | 153.1 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 159.9 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 319.8 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 173.9 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 1> | 153.1 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 319.8 |
SiC (mp-11714) | <1 0 0> | <1 0 -1> | 124.3 |
InSb (mp-20012) | <1 0 0> | <0 1 0> | 173.9 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 239.9 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 114.2 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 159.9 |
Ga2O3 (mp-886) | <1 1 -1> | <0 1 0> | 231.9 |
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 |
---|---|---|---|
Co5P4(HO2)10 (mp-743741) | 0.5245 | 0.187 | 4 |
Na2PH3O5 (mp-644245) | 0.4576 | 0.008 | 4 |
Fe3P2(H2O3)4 (mp-745134) | 0.5001 | 0.186 | 4 |
Mn5P4(HO2)10 (mp-744430) | 0.5226 | 0.003 | 4 |
CaAs(HO)7 (mp-24359) | 0.5383 | 0.015 | 4 |
Li2CoH12(SO7)2 (mp-770638) | 0.2977 | 0.062 | 5 |
K2CuH12(SO7)2 (mp-24038) | 0.3011 | 0.006 | 5 |
Tl2CuH12(SO7)2 (mp-24196) | 0.2894 | 0.000 | 5 |
Rb2CuH12(SeO7)2 (mp-510018) | 0.3184 | 0.000 | 5 |
K2CuH12(SO7)2 (mp-559018) | 0.3133 | 0.006 | 5 |
Na4TeMo6H40(NO20)2 (mp-744242) | 0.7283 | 0.517 | 6 |
NaCoBP2H2O9 (mp-601388) | 0.6203 | 0.052 | 6 |
Be2CoH20N2(O3F4)2 (mp-25732) | 0.7377 | 0.000 | 6 |
K2NaCa2TiSi7HO20 (mp-720410) | 0.7332 | 0.000 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Cu_pv H Se O |
Final Energy/Atom-5.0237 eV |
Corrected Energy-330.7074 eV
Uncorrected energy = -311.4714 eV
Composition-based energy adjustment (-0.687 eV/atom x 28.0 atoms) = -19.2360 eV
Corrected energy = -330.7074 eV
|
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)