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-0.466 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. |
Density3.84 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.033 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] |
---|---|---|---|
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 288.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 192.2 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 145.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 288.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 288.4 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 192.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 192.2 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 145.9 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 218.5 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 218.5 |
C (mp-66) | <1 1 0> | <0 0 1> | 288.4 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 192.2 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 192.2 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 192.2 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 109.3 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 218.5 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 192.2 |
Fe2O3 (mp-24972) | <1 0 0> | <0 0 1> | 288.4 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 192.2 |
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 |
---|---|---|---|
K2In2As3 (mp-21741) | 0.3630 | 0.000 | 3 |
Rb2In2Sb3 (mp-21760) | 0.2315 | 0.000 | 3 |
Cs2In2Sb3 (mp-21835) | 0.1579 | 0.000 | 3 |
K2Al2Sb3 (mp-17886) | 0.2299 | 0.000 | 3 |
K2Ga2Sb3 (mp-15433) | 0.2713 | 0.000 | 3 |
Y8Cu3(SnS7)3 (mvc-14380) | 0.6758 | 0.087 | 4 |
K2Li3MnO4 (mp-773442) | 0.6938 | 0.174 | 4 |
KLiNiO2 (mp-776912) | 0.6786 | 0.058 | 4 |
Ba2Li3NbN4 (mp-567658) | 0.6769 | 0.014 | 4 |
Ba2Li3TaN4 (mp-573677) | 0.6883 | 0.008 | 4 |
MgSi2 (mp-1073528) | 0.6459 | 0.150 | 2 |
Mg5Si6 (mp-1075403) | 0.7401 | 0.201 | 2 |
Mg5Si9 (mp-1075761) | 0.7289 | 0.197 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Ga_d As |
Final Energy/Atom-3.6452 eV |
Corrected Energy-204.1336 eV
Uncorrected energy = -204.1336 eV
Corrected energy = -204.1336 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)