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-0.940 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.221 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. |
Density3.53 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCO2 + C + Pt + Os |
Band Gap2.588 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 313.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 313.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 250.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 -1> | 235.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 235.7 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 130.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 313.6 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 277.2 |
BN (mp-984) | <0 0 1> | <1 0 0> | 235.7 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 250.9 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 277.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 235.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 250.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 250.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 250.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 313.6 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 250.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 117.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 313.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 313.6 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 1> | 127.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 313.6 |
MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 277.2 |
Al (mp-134) | <1 1 0> | <0 0 1> | 250.9 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 313.6 |
TiO2 (mp-2657) | <0 0 1> | <0 1 -1> | 235.2 |
TiO2 (mp-2657) | <1 0 1> | <0 1 -1> | 235.2 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 313.6 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 1> | 127.2 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 -1> | 235.2 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 313.6 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 250.9 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 250.9 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 250.9 |
TbScO3 (mp-31119) | <1 0 0> | <0 1 -1> | 235.2 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 250.9 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 0> | 92.4 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 313.6 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 1> | 254.5 |
MoSe2 (mp-1634) | <1 0 1> | <0 0 1> | 313.6 |
Au (mp-81) | <1 1 0> | <0 0 1> | 313.6 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 313.6 |
C (mp-48) | <1 0 0> | <0 0 1> | 250.9 |
C (mp-48) | <1 0 1> | <1 1 0> | 260.0 |
C (mp-48) | <1 1 0> | <0 0 1> | 313.6 |
C (mp-48) | <1 1 1> | <1 0 0> | 235.7 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 250.9 |
CdWO4 (mp-19387) | <0 1 0> | <0 1 0> | 184.8 |
ZnO (mp-2133) | <1 0 0> | <0 1 0> | 277.2 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 188.2 |
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 |
---|---|---|---|
Os(CO)4 (mp-679947) | 0.6522 | 0.226 | 3 |
Os(CO)4 (mp-640748) | 0.6429 | 0.214 | 3 |
Ru(CO)4 (mp-652407) | 0.6511 | 0.221 | 3 |
Mn(H2N)2 (mp-703486) | 0.7023 | 0.504 | 3 |
Os6C19O20 (mp-648157) | 0.6869 | 0.225 | 3 |
PtC2(ClO)2 (mp-618423) | 0.6328 | 0.098 | 4 |
ReC4IO4 (mp-621953) | 0.5341 | 0.139 | 4 |
TcC4IO4 (mp-662721) | 0.5859 | 0.100 | 4 |
Ba2Zn(HO)6 (mp-696066) | 0.6062 | 0.744 | 4 |
MnC4IO4 (mp-653788) | 0.6072 | 0.549 | 4 |
MnPH2(CO)4 (mp-744458) | 0.7214 | 0.772 | 5 |
H2Ru6C18SO20 (mp-720807) | 0.6981 | 0.183 | 5 |
HOs3C10ClO10 (mp-706652) | 0.4320 | 0.177 | 5 |
H2Ru3C8SO8 (mp-707792) | 0.7396 | 0.186 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Os_pv Pt C O |
Final Energy/Atom-8.0377 eV |
Corrected Energy-383.7803 eV
-383.7803 eV = -369.7345 eV (uncorrected energy) - 14.0458 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)