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 OrderingAFM |
Formation Energy / Atom-1.746 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density2.55 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToKMo2Cl7O2 + K2MoCl5O |
Band Gap2.890 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 0 1> | 320.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 128.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 320.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 256.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 320.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 192.0 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 128.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 192.0 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 192.0 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 320.0 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 128.0 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 320.0 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 256.0 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 320.0 |
Si (mp-149) | <1 1 0> | <0 0 1> | 128.0 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 192.0 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 320.0 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 320.0 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 256.0 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 320.0 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 256.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 256.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 256.0 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 256.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 256.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 256.0 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 320.0 |
Al (mp-134) | <1 1 0> | <0 0 1> | 256.0 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 192.0 |
LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 128.0 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 192.0 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 256.0 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 320.0 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 320.0 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 320.0 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 320.0 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 128.0 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 256.0 |
Au (mp-81) | <1 0 0> | <0 0 1> | 256.0 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 320.0 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 320.0 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 256.0 |
ZrO2 (mp-2858) | <1 1 1> | <0 0 1> | 320.0 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 192.0 |
CaF2 (mp-2741) | <1 1 0> | <0 0 1> | 128.0 |
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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Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: K_sv Mo_pv Cl O |
Final Energy/Atom-4.2727 eV |
Corrected Energy-290.0328 eV
Uncorrected energy = -239.2728 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Composition-based energy adjustment (-0.614 eV/atom x 32.0 atoms) = -19.6480 eV
Composition-based energy adjustment (-3.202 eV/atom x 8.0 atoms) = -25.6160 eV
Corrected energy = -290.0328 eV
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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)