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-0.317 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. |
Density10.25 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 134.9 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 314.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 331.9 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 276.9 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 224.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 165.9 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 142.6 |
GaAs (mp-2534) | <1 1 1> | <1 0 -1> | 241.5 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 242.1 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 213.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 221.3 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 89.9 |
SiO2 (mp-6930) | <1 0 0> | <1 1 -1> | 276.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 221.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 161.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 276.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 55.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 331.9 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 142.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 165.9 |
ZnSe (mp-1190) | <1 1 1> | <1 0 -1> | 241.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 165.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 165.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 55.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 165.9 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 92.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 165.9 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 314.7 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 276.6 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 269.8 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 179.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 165.9 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 224.8 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 314.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 314.7 |
GaSe (mp-1943) | <1 0 1> | <1 1 -1> | 276.6 |
BN (mp-984) | <1 0 0> | <0 1 0> | 314.7 |
BN (mp-984) | <1 0 1> | <0 1 0> | 269.8 |
BN (mp-984) | <1 1 0> | <0 1 0> | 314.7 |
BN (mp-984) | <1 1 1> | <1 0 -1> | 241.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 92.3 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 184.6 |
MoS2 (mp-1434) | <1 0 0> | <1 1 -1> | 276.6 |
Al (mp-134) | <1 1 0> | <0 0 1> | 165.9 |
Al (mp-134) | <1 1 1> | <0 0 1> | 55.3 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 314.7 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 -1> | 276.6 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 331.9 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 276.6 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 165.9 |
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 |
---|---|---|---|
La2PbF8 (mp-676816) | 0.7353 | 0.030 | 3 |
K2Se2N (mp-1078456) | 0.7385 | 0.902 | 3 |
Mg4Si3 (mp-1074345) | 0.6391 | 0.213 | 2 |
Mg2Si (mp-1074729) | 0.6888 | 0.144 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: P Pd |
Final Energy/Atom-5.5270 eV |
Corrected Energy-154.7550 eV
-154.7550 eV = -154.7550 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)