Final Magnetic Moment0.002 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-1.799 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. |
Density5.91 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.794 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 MauguinP63 [173] |
HallP 6c |
Point Group6 |
Crystal Systemhexagonal |
Topological ClassificationSM*
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SubclassificationES†
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Crossing TypeLine
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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) | <1 0 0> | <0 0 1> | 248.2 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 99.2 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 258.4 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 258.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 229.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 57.3 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 198.4 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 297.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 248.2 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 57.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 286.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 171.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 229.1 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 99.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 286.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 171.9 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 99.2 |
BN (mp-984) | <1 1 0> | <1 0 0> | 229.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 57.3 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 99.2 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 286.4 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 297.7 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 286.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 248.2 |
Al (mp-134) | <1 1 0> | <1 0 0> | 286.4 |
Ag (mp-124) | <1 1 1> | <1 1 0> | 297.7 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 286.4 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 0> | 229.1 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 229.1 |
Al (mp-134) | <1 0 0> | <1 1 0> | 99.2 |
Al (mp-134) | <1 1 1> | <1 0 0> | 57.3 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 229.1 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 165.5 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 229.1 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 57.3 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 99.2 |
Fe3O4 (mp-19306) | <1 0 0> | <1 1 0> | 297.7 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 171.9 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 99.2 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 248.2 |
GaP (mp-2490) | <1 0 0> | <1 1 0> | 297.7 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 171.9 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 99.2 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 286.4 |
C (mp-66) | <1 1 0> | <1 1 0> | 198.4 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 229.1 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 229.1 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 57.3 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 171.9 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 171.9 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ca3SnS5 (mp-866863) | 0.6144 | 0.207 | 3 |
U3Cu2S7 (mp-619067) | 0.4933 | 0.000 | 3 |
Li4CO4 (mp-645317) | 0.6141 | 0.150 | 3 |
Ti(TlSe)4 (mp-540940) | 0.6215 | 0.000 | 3 |
U3Cu2Se7 (mp-541587) | 0.5011 | 0.000 | 3 |
Tb3CuGeS7 (mp-557517) | 0.1650 | 0.000 | 4 |
Ho3CuGeS7 (mp-555509) | 0.1126 | 0.000 | 4 |
Pr3CuSnS7 (mp-560014) | 0.1618 | 0.000 | 4 |
Nd3CuSnS7 (mp-560300) | 0.1591 | 0.000 | 4 |
Y3CuGeSe7 (mvc-16179) | 0.1715 | 0.013 | 4 |
Ga2I3 (mp-636675) | 0.7422 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Er_3 Cu_pv Ge_d S |
Final Energy/Atom-5.6940 eV |
Corrected Energy-145.9450 eV
-145.9450 eV = -136.6566 eV (uncorrected energy) - 9.2884 eV (MP Anion Correction)
|
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)