Final Magnetic Moment4.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.615 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. |
Density1.27 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 MauguinP2/c [13] |
Hall-P 2yc |
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%)
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 254.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 169.8 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 152.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 84.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 254.7 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 169.8 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 177.7 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 84.9 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 88.9 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 254.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 169.8 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 254.7 |
Au (mp-81) | <1 1 0> | <1 0 0> | 266.6 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 266.6 |
C (mp-48) | <0 0 1> | <0 1 1> | 174.4 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 88.9 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 254.7 |
TiO2 (mp-390) | <1 1 0> | <0 0 1> | 254.7 |
LiTaO3 (mp-3666) | <1 1 1> | <0 0 1> | 254.7 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 88.9 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 266.6 |
ZnO (mp-2133) | <0 0 1> | <1 0 1> | 149.3 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 177.7 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 152.3 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 177.7 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 177.7 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 266.6 |
C (mp-48) | <1 0 0> | <0 0 1> | 254.7 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 266.6 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 169.8 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 0> | 266.6 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 169.8 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 169.8 |
Al2O3 (mp-1143) | <1 0 0> | <0 0 1> | 254.7 |
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 |
---|---|---|---|
Rb2Na2SiO4 (mp-559711) | 0.5104 | 0.000 | 4 |
Ag2GePbS4 (mp-861942) | 0.5760 | 0.000 | 4 |
EuLiPSe4 (mp-777825) | 0.5787 | 0.042 | 4 |
K3LiSiO4 (mp-561474) | 0.5739 | 0.000 | 4 |
CsPPbS4 (mp-562569) | 0.6106 | 0.000 | 4 |
GaBr2 (mp-650841) | 0.5744 | 0.010 | 2 |
KGa3 (mp-181) | 0.7092 | 0.000 | 2 |
CBr4 (mp-680422) | 0.6375 | 0.209 | 2 |
Ga2I3 (mp-636675) | 0.7133 | 0.000 | 2 |
RbGa3 (mp-31493) | 0.7228 | 0.000 | 2 |
Rb2WO4 (mp-18864) | 0.4917 | 0.000 | 3 |
Cs4CO4 (mp-645330) | 0.5125 | 0.226 | 3 |
K2WO4 (mp-18780) | 0.4854 | 0.000 | 3 |
Rb2MoO4 (mp-19212) | 0.5028 | 0.000 | 3 |
K2MoO4 (mp-18914) | 0.4885 | 0.000 | 3 |
FeH24C8(NCl2)2 (mp-600165) | 0.7082 | 0.141 | 5 |
GaH12C4NCl3 (mp-600257) | 0.6917 | 0.081 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points24 |
U Values-- |
PseudopotentialsVASP PAW: V_pv Cl |
Final Energy/Atom-4.4340 eV |
Corrected Energy-88.6793 eV
-88.6793 eV = -88.6793 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)