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-2.416 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. |
Density7.53 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.749 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 |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 1 0> | 319.0 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 283.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 321.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 229.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 229.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 229.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 229.5 |
AlN (mp-661) | <1 0 0> | <1 1 -1> | 175.4 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 45.9 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 60.2 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 255.2 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 180.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 183.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 321.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 45.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 321.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 283.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 229.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 137.7 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 208.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 45.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 229.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 229.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 45.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 229.5 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 255.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 91.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 275.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 275.4 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 208.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 229.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 45.9 |
Te2W (mp-22693) | <0 1 1> | <1 1 -1> | 175.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 229.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 229.5 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 183.6 |
YVO4 (mp-19133) | <0 0 1> | <1 1 -1> | 263.1 |
YVO4 (mp-19133) | <1 1 1> | <1 1 -1> | 87.7 |
Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 300.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 137.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 229.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 157.3 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 120.3 |
GaSe (mp-1943) | <1 0 0> | <1 1 1> | 283.1 |
GaSe (mp-1943) | <1 1 1> | <0 1 1> | 235.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 321.3 |
BN (mp-984) | <1 1 1> | <0 0 1> | 229.5 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 319.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 183.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 321.3 |
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 |
---|---|---|---|
TmTaO4 (mp-756898) | 0.3435 | 0.017 | 3 |
TbNbO4 (mp-756852) | 0.3086 | 0.049 | 3 |
TbTaO4 (mp-756076) | 0.3278 | 0.019 | 3 |
EuSbO4 (mp-510637) | 0.3670 | 0.000 | 3 |
SmSbO4 (mp-13196) | 0.3533 | 0.000 | 3 |
SrLiFeF6 (mp-567062) | 0.6623 | 0.000 | 4 |
YSb(WO4)2 (mvc-675) | 0.6185 | 0.039 | 4 |
YBi(WO4)2 (mvc-679) | 0.6665 | 0.018 | 4 |
YSn(WO4)2 (mvc-705) | 0.5864 | 0.089 | 4 |
LaFeBiO6 (mvc-9027) | 0.6474 | 0.403 | 4 |
BiO2 (mp-557993) | 0.5823 | 0.000 | 2 |
NaLaMnWO6 (mp-25027) | 0.7278 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pr_3 Bi O |
Final Energy/Atom-6.6916 eV |
Corrected Energy-171.8359 eV
-171.8359 eV = -160.5992 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction)
|
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)