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-0.410 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. |
Density9.60 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 |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypePlane
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 250.0 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 1> | 250.0 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 250.0 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 236.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 69.0 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 191.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 124.3 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 285.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 92.0 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 214.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 47.4 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 198.5 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 273.2 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 218.5 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 94.8 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 300.5 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 236.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 331.7 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 327.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 253.0 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 245.9 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 198.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 178.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 115.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 184.0 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 198.5 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 178.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 94.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 46.0 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 71.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 69.0 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 47.4 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 331.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 250.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 253.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 136.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 69.0 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 47.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 299.0 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 148.9 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 164.1 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 49.6 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 248.6 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 276.0 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 115.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 276.0 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 198.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 115.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 136.6 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 250.0 |
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 |
---|---|---|---|
GdAl2Ni (mp-630019) | 0.4796 | 0.000 | 3 |
MoPRu (mp-22451) | 0.4478 | 0.000 | 3 |
PbBrCl (mp-22997) | 0.2992 | 0.010 | 3 |
FeCoP (mp-1095664) | 0.5087 | 0.056 | 3 |
VAsRh (mp-20395) | 0.4938 | 0.002 | 3 |
Na2LiGaAs2 (mp-9722) | 0.6566 | 0.000 | 4 |
KNa4SnSb3 (mp-6758) | 0.6364 | 0.005 | 4 |
K2SrCdSb2 (mp-863758) | 0.7234 | 0.000 | 4 |
K3Na2SnBi3 (mp-568329) | 0.6725 | 0.000 | 4 |
K2NaInSb2 (mp-505767) | 0.7194 | 0.000 | 4 |
Y2Au (mp-979911) | 0.3400 | 0.000 | 2 |
Ba2Si (mp-9905) | 0.3165 | 0.000 | 2 |
Li2O (mp-755894) | 0.3249 | 0.085 | 2 |
Ba2Ge (mp-13922) | 0.3076 | 0.000 | 2 |
Tb2Au (mp-1095658) | 0.3377 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: P Ru_pv |
Final Energy/Atom-8.3970 eV |
Corrected Energy-100.7636 eV
-100.7636 eV = -100.7636 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)