Final Magnetic Moment0.002 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-0.910 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. |
Density11.91 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 306.6 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 233.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 245.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 61.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 306.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 306.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 166.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 184.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 306.6 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 263.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 306.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 306.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 166.6 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 166.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 306.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 306.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 184.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 184.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 306.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 177.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 133.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 61.3 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 233.3 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 263.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 306.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 306.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 306.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 306.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 306.6 |
BN (mp-984) | <1 1 0> | <0 1 1> | 131.8 |
BN (mp-984) | <1 0 0> | <0 1 0> | 116.6 |
BN (mp-984) | <1 1 1> | <0 1 0> | 233.3 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 233.3 |
Al (mp-134) | <1 1 0> | <0 0 1> | 184.0 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 166.6 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 1> | 177.5 |
SiC (mp-7631) | <1 0 0> | <0 1 0> | 233.3 |
SiC (mp-7631) | <1 1 1> | <1 0 0> | 237.8 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 245.3 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 237.8 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 0> | 237.8 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 233.3 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 306.6 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 306.6 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 184.0 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 1> | 133.8 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 245.3 |
Mg (mp-153) | <1 1 0> | <0 1 1> | 263.6 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 306.6 |
GaP (mp-2490) | <1 1 0> | <0 1 1> | 131.8 |
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 |
---|---|---|---|
Y2Si4Mo3 (mp-2932) | 0.3527 | 0.000 | 3 |
Tb2Ti3Ge4 (mp-21712) | 0.3473 | 0.000 | 3 |
U2Nb3Ge4 (mp-21813) | 0.3335 | 0.000 | 3 |
Ho2Ti3Si4 (mp-510084) | 0.3815 | 0.000 | 3 |
Er2Ti3Si4 (mp-510085) | 0.3793 | 0.000 | 3 |
La5Pb4 (mp-21691) | 0.3659 | 0.000 | 2 |
Y5Pb4 (mp-672188) | 0.3253 | 0.368 | 2 |
Ca5Au4 (mp-571264) | 0.3637 | 0.000 | 2 |
Tb5Ge4 (mp-1673) | 0.3795 | 0.000 | 2 |
Y5Ge4 (mp-13360) | 0.3342 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Yb_2 Au |
Final Energy/Atom-3.2200 eV |
Corrected Energy-115.9208 eV
-115.9208 eV = -115.9208 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)