Final Magnetic Moment3.000 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-2.963 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.064 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. |
Density4.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToK3HoSi2O7 + Ho2Si2O7 + K2Si4O9 + CoO |
Band Gap3.024 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 208.9 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 330.2 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 264.2 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 330.2 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 264.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 242.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 242.8 |
Ag (mp-124) | <1 1 1> | <1 0 -1> | 292.1 |
BN (mp-984) | <1 0 0> | <0 1 0> | 132.1 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 257.2 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 85.7 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 132.1 |
C (mp-66) | <1 0 0> | <1 0 0> | 257.2 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 264.2 |
PbS (mp-21276) | <1 0 0> | <0 1 0> | 330.2 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 257.2 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 161.8 |
Ni (mp-23) | <1 0 0> | <1 0 -1> | 97.4 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 242.8 |
PbSe (mp-2201) | <1 1 1> | <1 0 0> | 257.2 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 0> | 330.2 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 242.8 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 161.8 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 198.1 |
Si (mp-149) | <1 0 0> | <0 1 0> | 264.2 |
Au (mp-81) | <1 1 0> | <0 0 1> | 242.8 |
CdSe (mp-2691) | <1 0 0> | <0 1 0> | 330.2 |
CdSe (mp-2691) | <1 1 1> | <1 0 0> | 257.2 |
NaCl (mp-22862) | <1 1 0> | <1 0 1> | 135.3 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 330.2 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 264.2 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 108.2 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 264.2 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 85.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 161.8 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 257.2 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 292.1 |
YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 194.7 |
BN (mp-984) | <1 0 1> | <1 0 0> | 257.2 |
BN (mp-984) | <1 1 1> | <0 0 1> | 242.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 257.2 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 330.2 |
TeO2 (mp-2125) | <1 1 0> | <0 1 0> | 198.1 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 257.2 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 257.2 |
C (mp-66) | <1 1 0> | <1 0 0> | 257.2 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 161.8 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 171.5 |
PbS (mp-21276) | <1 1 1> | <1 0 0> | 257.2 |
GaP (mp-2490) | <1 0 0> | <0 1 0> | 264.2 |
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 |
---|---|---|---|
Sm2Ge2O7 (mp-772840) | 0.6567 | 0.021 | 3 |
Ho2Ge2O7 (mp-560082) | 0.6892 | 0.000 | 3 |
Y2Ge2O7 (mp-13546) | 0.6839 | 0.000 | 3 |
Tb2Ge2O7 (mp-14649) | 0.6806 | 0.000 | 3 |
Eu2Ge2O7 (mp-22828) | 0.6582 | 0.687 | 3 |
Li2CoSi3O8 (mp-764963) | 0.6028 | 0.070 | 4 |
SrZn2(PO4)2 (mp-8810) | 0.4649 | 0.000 | 4 |
BaZn2(PO4)2 (mp-6089) | 0.4496 | 0.000 | 4 |
Li2MnSi3O8 (mp-767695) | 0.5859 | 0.272 | 4 |
Na2ZnSi3O8 (mp-6481) | 0.5439 | 0.000 | 4 |
Ce4Si4N7ClO3 (mp-677082) | 0.6263 | 0.009 | 5 |
Nd4Si4N7ClO3 (mp-677703) | 0.6389 | 0.005 | 5 |
Pr4Si4N7ClO3 (mp-699390) | 0.6369 | 0.000 | 5 |
SrCaP2WO8 (mvc-3024) | 0.7442 | 0.266 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: K_sv Ho_3 Co Si O |
Final Energy/Atom-7.2540 eV |
Corrected Energy-187.6768 eV
-187.6768 eV = -174.0967 eV (uncorrected energy) - 9.8321 eV (MP Anion Correction) - 3.7480 eV (MP Advanced 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)