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-1.591 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density3.53 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinP21/m [11] |
Hall-P 2yb |
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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 -1> | 250.6 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 306.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 156.3 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 72.2 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 170.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 56.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 155.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 226.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 216.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 273.6 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 311.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 195.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 226.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 195.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 113.4 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 351.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 117.2 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 56.7 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 284.3 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 291.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 117.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 283.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 144.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 195.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 311.2 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 284.3 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 259.3 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 284.3 |
Te2Mo (mp-602) | <1 0 1> | <1 1 -1> | 167.1 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 273.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 195.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 226.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 56.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 312.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 117.2 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 234.5 |
GaSe (mp-1943) | <0 0 1> | <1 0 -1> | 113.4 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 207.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 117.2 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 216.7 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 117.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 234.5 |
BN (mp-984) | <1 0 1> | <0 0 1> | 312.6 |
BN (mp-984) | <1 1 0> | <1 1 -1> | 167.1 |
BN (mp-984) | <1 1 1> | <1 1 -1> | 167.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 312.6 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 273.6 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 170.1 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 122.7 |
MoS2 (mp-1434) | <0 0 1> | <1 0 -1> | 113.4 |
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 |
---|---|---|---|
Eu2SiO4 (mp-554546) | 0.5364 | 0.000 | 3 |
Ba2FeO4 (mp-629724) | 0.4579 | 0.000 | 3 |
Ba2FeO4 (mp-561699) | 0.4575 | 0.000 | 3 |
Ba2VO4 (mp-19096) | 0.4695 | 0.000 | 3 |
Ba2TiO4 (mp-3397) | 0.5285 | 0.000 | 3 |
SrTlPS4 (mp-17090) | 0.5506 | 0.000 | 4 |
RbSiBiS4 (mp-560051) | 0.5679 | 0.000 | 4 |
KY(PSe3)2 (mp-571057) | 0.5640 | 0.000 | 4 |
Ba2Ge(TeSe)2 (mp-570803) | 0.5747 | 0.000 | 4 |
TlPPbS4 (mp-510646) | 0.5727 | 0.000 | 4 |
TlBr2 (mp-27398) | 0.7148 | 0.000 | 2 |
InI2 (mp-29312) | 0.6996 | 0.000 | 2 |
SrLaTl(AsO4)2 (mp-685195) | 0.5369 | 0.000 | 5 |
K2HoPWO8 (mp-565678) | 0.6627 | 0.000 | 5 |
K2YbMoPO8 (mp-565817) | 0.7082 | 0.003 | 5 |
K2BiMoPO8 (mp-566924) | 0.6913 | 0.000 | 5 |
K2BiPWO8 (mp-566769) | 0.6931 | 0.001 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Yb_2 Si S |
Final Energy/Atom-4.7294 eV |
Corrected Energy-70.2354 eV
Uncorrected energy = -66.2114 eV
Composition-based energy adjustment (-0.503 eV/atom x 8.0 atoms) = -4.0240 eV
Corrected energy = -70.2354 eV
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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)