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-0.763 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. |
Density4.80 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.260 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 MauguinC2/c [15] |
Hall-C 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 1 0> | 232.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 205.8 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 205.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 155.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 137.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 137.5 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 155.6 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 274.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 137.5 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 274.4 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 274.4 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 274.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 68.6 |
BN (mp-984) | <1 0 0> | <1 0 0> | 137.2 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 274.4 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 116.3 |
CaCO3 (mp-3953) | <1 0 1> | <1 0 0> | 274.4 |
CaCO3 (mp-3953) | <1 1 0> | <1 0 1> | 155.6 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 274.4 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 137.2 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 0> | 205.8 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 274.4 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 274.4 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 137.2 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 205.8 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 274.4 |
GaSb (mp-1156) | <1 0 0> | <1 0 1> | 155.6 |
GaSb (mp-1156) | <1 1 0> | <1 0 0> | 274.4 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 137.5 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 274.4 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 274.4 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 137.5 |
CaF2 (mp-2741) | <1 1 0> | <1 0 0> | 205.8 |
CaF2 (mp-2741) | <1 1 1> | <1 0 0> | 205.8 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 137.5 |
ZnTe (mp-2176) | <1 0 0> | <1 0 1> | 155.6 |
ZnTe (mp-2176) | <1 1 0> | <1 0 0> | 274.4 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 137.5 |
TiO2 (mp-2657) | <1 0 1> | <0 1 1> | 180.1 |
C (mp-66) | <1 1 0> | <1 0 0> | 274.4 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 274.4 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 205.8 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 205.8 |
GaP (mp-2490) | <1 1 1> | <1 0 0> | 205.8 |
PbSe (mp-2201) | <1 0 0> | <1 0 1> | 155.6 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 274.4 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 137.5 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 205.8 |
SiC (mp-11714) | <1 0 1> | <0 1 0> | 232.6 |
MoSe2 (mp-1634) | <1 1 1> | <1 0 0> | 274.4 |
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 |
---|---|---|---|
VOF3 (mp-764398) | 0.5985 | 0.058 | 3 |
Zr2TeBr12 (mp-28672) | 0.5479 | 0.000 | 3 |
Mo(SeCl6)2 (mp-568726) | 0.6032 | 0.032 | 3 |
Cd(BrN)2 (mp-1068359) | 0.5695 | 2.773 | 3 |
Cd(NCl)2 (mp-1070147) | 0.5213 | 1.982 | 3 |
RbAsOF4 (mp-17337) | 0.5868 | 0.000 | 4 |
KAsOF4 (mp-17539) | 0.6117 | 0.000 | 4 |
CsAsOF4 (mp-562403) | 0.5866 | 0.000 | 4 |
BaCaCoF7 (mvc-10630) | 0.7496 | 0.052 | 4 |
TcCl4 (mp-27780) | 0.2360 | 0.000 | 2 |
MnF4 (mp-765253) | 0.2808 | 0.022 | 2 |
HfI4 (mp-569059) | 0.2717 | 0.000 | 2 |
TcBr4 (mp-570480) | 0.2249 | 0.023 | 2 |
OsBr4 (mp-28301) | 0.1970 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: U I |
Final Energy/Atom-4.2407 eV |
Corrected Energy-42.4070 eV
-42.4070 eV = -42.4070 eV (uncorrected energy)
|
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)