Final Magnetic Moment7.000 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-0.535 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. |
Density4.19 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.041 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 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 288.1 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 154.2 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 257.1 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 51.4 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 -1> | 123.3 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 51.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 205.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 205.6 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 364.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 46.9 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 286.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 187.7 |
AlN (mp-661) | <1 1 1> | <1 1 -1> | 200.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 187.7 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 153.5 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 230.2 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 205.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 230.2 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 230.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 123.3 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 234.0 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 107.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 140.8 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 288.1 |
SiO2 (mp-6930) | <1 1 1> | <1 1 -1> | 267.6 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 260.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 187.7 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 123.3 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 234.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 154.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 130.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 281.5 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 208.0 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 321.9 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 364.0 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 230.2 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 230.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 230.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 308.5 |
InAs (mp-20305) | <1 1 0> | <1 1 -1> | 267.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 230.2 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 338.0 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 234.0 |
CdS (mp-672) | <1 1 1> | <1 0 -1> | 308.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 208.0 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 230.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 205.6 |
Te2W (mp-22693) | <1 0 0> | <1 0 -1> | 308.2 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 130.0 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 208.0 |
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 |
---|---|---|---|
CaThBr6 (mp-29015) | 0.5868 | 0.053 | 3 |
SrThBr6 (mp-29016) | 0.6607 | 0.045 | 3 |
BaThBr6 (mp-570615) | 0.7338 | 0.061 | 3 |
HoP5 (mp-9851) | 0.0948 | 0.008 | 2 |
DyP5 (mp-9850) | 0.0833 | 0.004 | 2 |
NdP5 (mp-7332) | 0.1152 | 0.000 | 2 |
YP5 (mp-9854) | 0.0851 | 0.002 | 2 |
SmP5 (mp-9849) | 0.0801 | 0.000 | 2 |
TlAgAs2PbS5 (mp-677611) | 0.7296 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Gd P |
Final Energy/Atom-7.3925 eV |
Corrected Energy-88.7095 eV
-88.7095 eV = -88.7095 eV (uncorrected energy)
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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)