Final Magnetic Moment0.005 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 / Atom0.812 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.142 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. |
Density9.60 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRuCl3 + Ru |
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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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 0 0> | 251.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 175.8 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 165.0 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 197.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 158.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 132.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 195.5 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 216.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 158.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 158.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 246.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 263.8 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 264.0 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 172.9 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 251.4 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 355.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 302.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 158.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 281.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 132.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 132.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 216.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 316.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 216.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 158.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 158.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 140.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 231.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 193.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 316.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 123.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 27.9 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 195.5 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 307.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 87.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 17.6 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 99.0 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 334.1 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 228.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 281.4 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 251.4 |
YVO4 (mp-19133) | <0 0 1> | <1 1 1> | 216.2 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 263.8 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 251.4 |
YVO4 (mp-19133) | <1 1 1> | <1 0 1> | 264.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 87.9 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 279.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 193.4 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 334.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 17.6 |
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 |
---|---|---|---|
Li2CuGe (mp-676117) | 0.4132 | 0.008 | 3 |
YHfMg6 (mp-1022697) | 0.2621 | 0.094 | 3 |
FeSnRh2 (mp-1018062) | 0.6879 | 0.000 | 3 |
Na3Pt (mp-982871) | 0.0849 | 0.083 | 2 |
Yb3Os (mp-980021) | 0.0628 | 0.240 | 2 |
MnPd (mp-238) | 0.0408 | 0.002 | 2 |
TaRu (mp-1601) | 0.0890 | 0.000 | 2 |
NbRu (mp-432) | 0.0295 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ru_pv Cl |
Final Energy/Atom-6.4570 eV |
Corrected Energy-25.8279 eV
-25.8279 eV = -25.8279 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)