Final Magnetic Moment0.002 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-0.550 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.075 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. |
Density14.62 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTm3Os + TmOs2 + TmAu |
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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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) | <0 0 1> | <1 0 0> | 333.8 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 247.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 134.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 190.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 238.4 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 286.1 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 269.8 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 238.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 190.8 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 286.1 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 202.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 269.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 165.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 134.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 67.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 82.6 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 247.8 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 143.1 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 202.3 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 202.3 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 143.1 |
BN (mp-984) | <1 0 0> | <1 0 0> | 238.4 |
Al (mp-134) | <1 1 0> | <1 1 0> | 67.4 |
Al (mp-134) | <1 1 1> | <1 1 1> | 82.6 |
BN (mp-984) | <0 0 1> | <1 0 0> | 333.8 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 238.4 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 286.1 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 202.3 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 238.4 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 202.3 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 190.8 |
C (mp-66) | <1 1 0> | <1 1 0> | 202.3 |
GdScO3 (mp-5690) | <1 0 1> | <1 1 1> | 165.2 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 238.4 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 269.8 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 238.4 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 1> | 165.2 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 238.4 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 238.4 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 190.8 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 247.8 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 134.9 |
GaP (mp-2490) | <1 1 1> | <1 1 0> | 269.8 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 202.3 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 238.4 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 202.3 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 247.8 |
TbScO3 (mp-31119) | <1 0 1> | <1 1 1> | 165.2 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 1> | 165.2 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 333.8 |
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 |
---|---|---|---|
DyYTl2 (mp-979434) | 0.0000 | 0.000 | 3 |
Be2HgTe (mp-631516) | 0.0000 | 0.988 | 3 |
Ta2CdBi (mp-631451) | 0.0000 | 0.775 | 3 |
TeOsCl2 (mp-631398) | 0.0000 | 1.150 | 3 |
SiTe2Os (mp-631362) | 0.0000 | 0.998 | 3 |
TiFeCoAs (mp-998974) | 0.0000 | 0.134 | 4 |
TiGaFeCo (mp-998964) | 0.0000 | 0.000 | 4 |
TiFeCoGe (mp-1018012) | 0.0000 | 0.028 | 4 |
MnGaFeCo (mp-999552) | 0.0000 | 0.044 | 4 |
AlVFeCo (mp-1008530) | 0.0000 | 0.029 | 4 |
Sr3Yb (mp-981378) | 0.0000 | 0.033 | 2 |
Rb3V (mp-974743) | 0.0000 | 0.925 | 2 |
Fe3Si (mp-910968) | 0.0000 | 0.000 | 2 |
K3Re (mp-1066388) | 0.0000 | 1.503 | 2 |
Mg3Cd (mp-1038832) | 0.0000 | 0.056 | 2 |
Cu (mp-998890) | 0.0000 | 0.037 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Ge (mp-998883) | 0.0000 | 0.339 | 1 |
U (mp-108) | 0.0000 | 0.269 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tm_3 Os_pv Au |
Final Energy/Atom-6.4135 eV |
Corrected Energy-25.6539 eV
-25.6539 eV = -25.6539 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)