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-1.662 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.100 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. |
Density2.84 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCsHCO3 + CO2 + C |
Band Gap2.786 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 |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 284.8 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 296.8 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 220.2 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 250.5 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 222.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 249.4 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 293.6 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 266.2 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 296.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 199.5 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 293.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 249.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 349.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 349.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 199.5 |
SiC (mp-7631) | <0 0 1> | <0 1 1> | 266.2 |
Fe3O4 (mp-19306) | <1 1 1> | <1 0 -1> | 250.5 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 208.7 |
C (mp-66) | <1 1 0> | <0 0 1> | 249.4 |
C (mp-66) | <1 1 1> | <0 0 1> | 349.2 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 -1> | 222.4 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 249.4 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 349.2 |
Mg (mp-153) | <1 1 1> | <1 1 0> | 208.7 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 74.2 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 74.2 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 222.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 -1> | 222.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 249.4 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 189.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 249.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 349.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 249.4 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 249.4 |
GaP (mp-2490) | <1 1 0> | <0 1 0> | 293.6 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 284.8 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 293.6 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 266.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 349.2 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 -1> | 222.4 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 249.4 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 220.2 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 222.6 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 222.6 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 49.9 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 189.9 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 349.2 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 199.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 49.9 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 222.6 |
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Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv H C O |
Final Energy/Atom-6.6088 eV |
Corrected Energy-222.7192 eV
-222.7192 eV = -211.4825 eV (uncorrected energy) - 11.2366 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)