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-0.488 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. |
Density3.80 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.005 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaN (mp-804) | <1 1 0> | <0 0 1> | 288.2 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 288.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 288.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 288.2 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 96.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 288.2 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 288.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 288.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 288.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 192.1 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 288.2 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 288.2 |
C (mp-66) | <1 0 0> | <0 0 1> | 192.1 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 288.2 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 288.2 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 288.2 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 288.2 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 96.1 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 288.2 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 192.1 |
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 |
---|---|---|---|
CaSnS3 (mp-866941) | 0.5879 | 0.083 | 3 |
K(GeSe2)2 (mp-639900) | 0.5078 | 0.076 | 3 |
Ga2Pb2S5 (mp-557672) | 0.6190 | 0.012 | 3 |
Ga6SnTe10 (mp-676609) | 0.6342 | 0.002 | 3 |
Rb(SnSe2)2 (mp-505750) | 0.6046 | 0.000 | 3 |
KInSnSe4 (mp-568379) | 0.5379 | 0.000 | 4 |
K8Li9Cr4O16 (mp-850924) | 0.6522 | 0.059 | 4 |
LiSiBiO4 (mp-757541) | 0.6771 | 0.086 | 4 |
GaAg(PSe3)2 (mp-654129) | 0.6824 | 0.000 | 4 |
K8Li9(FeO4)4 (mp-762898) | 0.6292 | 0.024 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Cu_pv P Se |
Final Energy/Atom-4.0069 eV |
Corrected Energy-288.4937 eV
-288.4937 eV = -288.4937 eV (uncorrected energy)
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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)