Final Magnetic Moment0.001 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-1.507 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. |
Density5.16 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.848 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 280.6 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 280.6 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 280.6 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 280.6 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 93.5 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 206.3 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 280.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 168.6 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 280.6 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 168.6 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 280.6 |
LaF3 (mp-905) | <1 0 1> | <1 1 0> | 140.4 |
PbSe (mp-2201) | <1 1 0> | <1 0 1> | 168.6 |
PbSe (mp-2201) | <1 1 1> | <1 0 0> | 280.6 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 168.6 |
GaSe (mp-1943) | <1 0 0> | <1 0 -1> | 203.3 |
GaSe (mp-1943) | <1 0 1> | <0 1 0> | 209.4 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 93.5 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 280.6 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 93.5 |
CdSe (mp-2691) | <1 1 0> | <1 0 1> | 168.6 |
CdSe (mp-2691) | <1 1 1> | <1 0 0> | 280.6 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 280.6 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 280.6 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 0> | 280.6 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 280.6 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 280.6 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 93.5 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 0> | 187.1 |
TiO2 (mp-390) | <1 0 1> | <1 0 0> | 280.6 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 280.6 |
GaSb (mp-1156) | <1 1 0> | <1 0 1> | 168.6 |
GaSb (mp-1156) | <1 1 1> | <1 0 0> | 280.6 |
Cu (mp-30) | <1 0 0> | <0 1 0> | 104.7 |
Fe2O3 (mp-24972) | <1 0 0> | <1 1 0> | 140.4 |
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 |
---|---|---|---|
Te5(O2F11)2 (mp-27575) | 0.4185 | 0.002 | 3 |
MnSb2F12 (mp-555052) | 0.4322 | 0.000 | 3 |
Te7(OF5)6 (mp-540553) | 0.3614 | 0.008 | 3 |
Te7(OF5)6 (mp-560802) | 0.3382 | 0.008 | 3 |
MnSb2F12 (mp-629044) | 0.4329 | 0.000 | 3 |
Cs2As2OF10 (mp-557115) | 0.5682 | 0.005 | 4 |
Cs2Sb2OF10 (mp-572332) | 0.4696 | 0.003 | 4 |
SbBr(OF3)2 (mp-572526) | 0.5740 | 0.000 | 4 |
SbI(OF4)2 (mp-557917) | 0.3657 | 0.024 | 4 |
BaTiOF4 (mp-16915) | 0.5459 | 0.000 | 4 |
IrF4 (mp-13841) | 0.3499 | 0.000 | 2 |
PdF4 (mp-13868) | 0.3629 | 0.000 | 2 |
RuF4 (mp-974434) | 0.2960 | 0.000 | 2 |
RhF5 (mp-540622) | 0.3713 | 0.031 | 2 |
PtF4 (mp-8943) | 0.3696 | 0.000 | 2 |
CoSb2S2(OF3)4 (mp-629319) | 0.7078 | 0.001 | 5 |
HgSb4C2(OF11)2 (mp-556903) | 0.6781 | 0.080 | 5 |
CuAs2S4(O2F3)4 (mp-556926) | 0.7099 | 0.025 | 5 |
CdAs2S2(OF3)4 (mp-558288) | 0.6691 | 0.038 | 5 |
MnAs2S2(OF3)4 (mp-562665) | 0.6786 | 0.040 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cd Au F |
Final Energy/Atom-3.1416 eV |
Corrected Energy-94.2466 eV
-94.2466 eV = -94.2466 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)