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 / Atom0.270 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.270 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. |
Density12.96 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToN2 + Os |
Band Gap0.000 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 133.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 299.7 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 -1> | 70.6 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 113.3 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 108.2 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 166.5 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 27.1 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 166.5 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 90.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 -1> | 211.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 204.1 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 294.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 244.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 195.2 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 166.5 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 113.3 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 181.3 |
GaN (mp-804) | <1 1 0> | <1 1 -1> | 141.2 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 90.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 27.1 |
SiO2 (mp-6930) | <1 1 0> | <1 1 -1> | 141.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 170.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 135.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 195.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 135.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 54.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 162.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 333.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 266.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 122.0 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 -1> | 216.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 195.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 204.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 285.7 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 294.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 68.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 233.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 195.2 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 122.4 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 249.3 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 297.7 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 113.3 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 271.9 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 68.0 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 233.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 146.4 |
Te2W (mp-22693) | <0 1 1> | <1 1 1> | 233.4 |
Te2W (mp-22693) | <1 1 1> | <0 1 1> | 233.1 |
Te2W (mp-22693) | <0 0 1> | <1 1 -1> | 176.5 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 219.6 |
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 |
---|---|---|---|
CoGeTe (mp-3715) | 0.7430 | 0.000 | 3 |
Bi2MoO6 (mp-25708) | 0.6721 | 0.000 | 3 |
SiSbPt (mp-11152) | 0.7423 | 0.000 | 3 |
PRuS (mp-1095584) | 0.6942 | 0.005 | 3 |
TeAsRu (mp-1095634) | 0.7413 | 0.000 | 3 |
Sr2Li2NiO4 (mp-769674) | 0.6906 | 0.091 | 4 |
Bi2Rh (mp-23217) | 0.6791 | 0.000 | 2 |
IrN2 (mp-415) | 0.4015 | 0.150 | 2 |
RhN2 (mp-567617) | 0.4242 | 0.107 | 2 |
P2Ir (mp-10155) | 0.6561 | 0.000 | 2 |
P2Rh (mp-15953) | 0.6271 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Os_pv N |
Final Energy/Atom-8.7740 eV |
Corrected Energy-105.2884 eV
-105.2884 eV = -105.2884 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)