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-0.532 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. |
Density3.73 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.040 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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 52.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 211.7 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 158.8 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 -1> | 128.4 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 264.6 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 136.6 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 245.8 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 245.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 195.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 342.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 211.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 128.4 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 245.8 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 224.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 237.7 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 237.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 -1> | 279.0 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 218.5 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 245.8 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 300.4 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 237.7 |
GaN (mp-804) | <1 1 1> | <1 1 -1> | 209.3 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 112.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 195.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 146.9 |
KCl (mp-23193) | <1 1 0> | <1 1 -1> | 279.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 158.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 218.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 52.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 237.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 245.8 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 211.7 |
InAs (mp-20305) | <1 1 0> | <1 1 -1> | 279.0 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 336.4 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 224.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 237.7 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 237.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 158.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 163.9 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 105.9 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 256.7 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 163.9 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 192.5 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 218.5 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 163.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 244.8 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 224.2 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 211.7 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 195.8 |
TePb (mp-19717) | <1 0 0> | <1 0 -1> | 128.4 |
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 |
---|---|---|---|
CaThBr6 (mp-29015) | 0.6022 | 0.053 | 3 |
SrThBr6 (mp-29016) | 0.6967 | 0.045 | 3 |
DyP5 (mp-9850) | 0.1735 | 0.003 | 2 |
NdP5 (mp-7332) | 0.0341 | 0.000 | 2 |
GdP5 (mp-680742) | 0.1428 | 0.000 | 2 |
YP5 (mp-9854) | 0.1723 | 0.002 | 2 |
SmP5 (mp-9849) | 0.0869 | 0.000 | 2 |
TlAgAs2PbS5 (mp-677611) | 0.7298 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pr_3 P |
Final Energy/Atom-5.8403 eV |
Corrected Energy-70.0832 eV
-70.0832 eV = -70.0832 eV (uncorrected energy)
|
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)