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 OrderingUnknown |
Formation Energy / Atom-3.014 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. |
Density2.91 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.842 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 206.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 159.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 275.0 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 153.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 137.7 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 275.0 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 275.0 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 275.0 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 275.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 137.7 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 137.7 |
Al (mp-134) | <1 0 0> | <0 1 0> | 275.0 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 275.0 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 275.0 |
MgO (mp-1265) | <1 1 1> | <0 1 0> | 275.0 |
TiO2 (mp-2657) | <0 0 1> | <1 1 -1> | 196.5 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 137.5 |
C (mp-66) | <1 1 0> | <0 1 0> | 275.0 |
NdGaO3 (mp-3196) | <0 1 0> | <0 1 0> | 206.3 |
NdGaO3 (mp-3196) | <1 1 1> | <0 0 1> | 137.7 |
SiC (mp-11714) | <0 0 1> | <1 1 0> | 173.4 |
Si (mp-149) | <1 1 0> | <0 1 0> | 206.3 |
NaCl (mp-22862) | <1 1 0> | <0 0 1> | 137.7 |
ZrO2 (mp-2858) | <0 1 1> | <0 1 0> | 275.0 |
TiO2 (mp-390) | <1 0 1> | <0 1 0> | 275.0 |
MgF2 (mp-1249) | <0 0 1> | <1 1 -1> | 196.5 |
CaF2 (mp-2741) | <1 1 0> | <0 1 0> | 206.3 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 -1> | 184.0 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 137.7 |
GaP (mp-2490) | <1 1 0> | <0 1 0> | 206.3 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 137.7 |
Ni (mp-23) | <1 0 0> | <1 0 -1> | 184.0 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 159.2 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 137.7 |
SiC (mp-11714) | <1 1 1> | <0 1 0> | 275.0 |
Au (mp-81) | <1 1 1> | <0 1 0> | 275.0 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 -1> | 184.0 |
CdWO4 (mp-19387) | <0 1 1> | <0 1 0> | 275.0 |
CdWO4 (mp-19387) | <1 0 0> | <0 1 0> | 275.0 |
CdWO4 (mp-19387) | <1 1 1> | <0 1 1> | 153.9 |
ZnO (mp-2133) | <1 1 0> | <1 0 -1> | 184.0 |
SrTiO3 (mp-4651) | <1 1 1> | <0 0 1> | 137.7 |
Cu (mp-30) | <1 1 0> | <1 0 -1> | 184.0 |
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 |
---|---|---|---|
SbKrF7 (mp-30011) | 0.5391 | 0.000 | 3 |
BiKrF7 (mp-30012) | 0.5232 | 0.000 | 3 |
NbSeF9 (mp-27313) | 0.3945 | 0.000 | 3 |
Sb2TeF14 (mp-27473) | 0.3087 | 0.000 | 3 |
Ta2Hg2F11 (mp-581413) | 0.5515 | 0.000 | 3 |
SbSe(BrF2)3 (mp-561328) | 0.4901 | 0.000 | 4 |
AsSe(ClF2)3 (mp-554706) | 0.5219 | 0.000 | 4 |
SbS(BrF2)3 (mp-560639) | 0.5050 | 0.001 | 4 |
SbMoOF9 (mp-567264) | 0.5320 | 0.000 | 4 |
VF5 (mp-764959) | 0.6169 | 0.009 | 2 |
SbF4 (mp-556425) | 0.5110 | 0.000 | 2 |
VF5 (mp-765273) | 0.5386 | 0.006 | 2 |
VF5 (mp-765241) | 0.5951 | 0.005 | 2 |
VF5 (mp-765218) | 0.5066 | 0.012 | 2 |
HgSb4C2(OF11)2 (mp-556903) | 0.5414 | 0.081 | 5 |
Sb4OsC6(O3F11)2 (mp-558754) | 0.6175 | 0.083 | 5 |
K2IrCBr5O (mp-648833) | 0.5978 | 0.210 | 5 |
Sb2OsC4(OF3)4 (mp-559010) | 0.5488 | 0.057 | 5 |
Sb4RuC6(O3F11)2 (mp-555952) | 0.6196 | 0.092 | 5 |
Sb4IrC5ClO5F22 (mp-555612) | 0.5997 | 0.108 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: F Se Nb_pv |
Final Energy/Atom-5.5787 eV |
Corrected Energy-379.3489 eV
-379.3489 eV = -379.3489 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)