Final Magnetic Moment1.005 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-1.573 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. |
Density4.34 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.327 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 |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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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> | <0 0 1> | 326.3 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 287.8 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 287.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 217.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 163.2 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 218.8 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 244.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 205.6 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 190.4 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 202.3 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 332.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 163.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 136.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 136.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 54.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 -1> | 287.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 163.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 136.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 108.8 |
AlN (mp-661) | <1 0 1> | <1 1 -1> | 125.6 |
AlN (mp-661) | <1 1 0> | <1 1 -1> | 251.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 132.4 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 136.0 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 332.2 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 82.2 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 264.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 217.5 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 335.4 |
SiO2 (mp-6930) | <1 0 0> | <1 1 -1> | 188.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 54.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 328.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 190.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 136.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 82.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 108.8 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 202.3 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 218.8 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 198.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 190.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 136.0 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 335.4 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 244.3 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 190.4 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 143.8 |
YVO4 (mp-19133) | <1 1 1> | <1 1 -1> | 251.2 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 332.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 287.8 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 205.6 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 198.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 353.5 |
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 |
---|---|---|---|
TiBi2O5 (mp-755121) | 0.6747 | 0.093 | 3 |
Ag2Mo2O7 (mp-504777) | 0.6562 | 0.000 | 3 |
TePdI2 (mp-573321) | 0.6812 | 0.016 | 3 |
Na3OsN2 (mp-1029595) | 0.5603 | 0.000 | 3 |
NbHO3 (mp-33932) | 0.6792 | 0.034 | 3 |
CuHIO4 (mp-697072) | 0.5388 | 0.024 | 4 |
Na3Np(HO3)2 (mp-864664) | 0.7160 | 0.000 | 4 |
LiV2O5F (mp-766776) | 0.7309 | 0.047 | 4 |
LiH2ClO (mp-760502) | 0.6945 | 0.011 | 4 |
MgH4(ClO)2 (mp-24336) | 0.7277 | 0.000 | 4 |
CsNa2H4Cl3O2 (mp-721697) | 0.6787 | 0.018 | 5 |
CuSb2H12(O3F4)2 (mp-553890) | 0.7266 | 0.001 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv H O F |
Final Energy/Atom-4.5681 eV |
Corrected Energy-106.9417 eV
Uncorrected energy = -100.4977 eV
Composition-based energy adjustment (-0.687 eV/atom x 4.0 atoms) = -2.7480 eV
Composition-based energy adjustment (-0.462 eV/atom x 8.0 atoms) = -3.6960 eV
Corrected energy = -106.9417 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)