Final Magnetic Moment0.001 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-4.306 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.058 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. |
Density4.48 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBaYF5 |
Band Gap6.912 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 MauguinP212121 [19] |
HallP 2ac 2ab |
Point Group222 |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 153.6 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 215.0 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 153.6 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 253.9 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 84.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 337.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 215.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 30.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 122.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 337.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 92.2 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 169.3 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 84.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 261.7 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 87.2 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 90.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 337.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 245.8 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 84.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 276.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 337.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 245.8 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 169.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 215.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 92.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 215.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 30.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 215.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 121.5 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 215.0 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 169.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 92.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 261.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 92.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 276.5 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 253.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 261.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 337.9 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 270.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 92.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 337.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 276.5 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 276.5 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 270.1 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 169.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 276.5 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 185.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 184.3 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 169.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 245.8 |
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 |
---|---|---|---|
K2GdF5 (mp-642655) | 0.5658 | 0.000 | 3 |
K2ErF5 (mp-17371) | 0.5088 | 0.000 | 3 |
Rb2PuCl5 (mp-29333) | 0.5949 | 0.000 | 3 |
BaYF5 (mp-777233) | 0.4213 | 0.060 | 3 |
K2YF5 (mp-17077) | 0.5373 | 0.000 | 3 |
Li3VOF6 (mp-765240) | 0.7236 | 0.072 | 4 |
Rb2BaNb2Se11 (mp-571293) | 0.6635 | 0.000 | 4 |
Ba2YSn2F11 (mvc-9413) | 0.5906 | 0.078 | 4 |
BaCaSnF7 (mvc-10422) | 0.7071 | 0.132 | 4 |
MoF4 (mvc-13531) | 0.5799 | 0.043 | 2 |
VF5 (mp-765975) | 0.7175 | 0.082 | 2 |
ReCl3 (mp-23174) | 0.7299 | 0.000 | 2 |
UBr4 (mp-27153) | 0.6719 | 0.000 | 2 |
UF5 (mp-1760) | 0.6833 | 0.045 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Y_sv F |
Final Energy/Atom-6.5183 eV |
Corrected Energy-191.7523 eV
Uncorrected energy = -182.5123 eV
Composition-based energy adjustment (-0.462 eV/atom x 20.0 atoms) = -9.2400 eV
Corrected energy = -191.7523 eV
|
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)