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 / Atom-0.917 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. |
Density2.28 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCO2 + C + Ru |
Band Gap1.948 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 MauguinIba2 [45] |
HallI 2 2c |
Point Groupmm2 |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 292.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 334.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 125.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 202.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 167.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 93.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 93.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 167.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 167.1 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 93.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 292.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 93.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 292.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 208.9 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 250.7 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 101.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 292.5 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 93.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 292.5 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 109.7 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 292.5 |
Te2W (mp-22693) | <1 1 0> | <1 0 1> | 109.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 101.4 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 202.8 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 109.7 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 292.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 208.9 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 125.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 167.1 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 93.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 334.2 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 219.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 250.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 334.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 202.8 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 280.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 292.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 292.5 |
BN (mp-984) | <1 0 1> | <0 1 1> | 280.7 |
BN (mp-984) | <1 1 1> | <0 1 1> | 280.7 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 219.3 |
LiNbO3 (mp-3731) | <1 1 0> | <1 1 0> | 131.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 208.9 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 280.7 |
Al (mp-134) | <1 0 0> | <0 0 1> | 292.5 |
Al (mp-134) | <1 1 0> | <0 1 1> | 93.6 |
CdTe (mp-406) | <1 1 0> | <0 1 1> | 187.1 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 167.1 |
TeO2 (mp-2125) | <1 0 0> | <0 1 1> | 280.7 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 292.5 |
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 |
---|---|---|---|
Ru(CO)4 (mp-655353) | 0.0573 | 0.220 | 3 |
Zn(NF2)2 (mp-1025221) | 0.5256 | 0.680 | 3 |
Os(CO)4 (mp-679947) | 0.4765 | 0.226 | 3 |
Os(CO)4 (mp-640748) | 0.4415 | 0.214 | 3 |
Ru(CO)4 (mp-652407) | 0.4643 | 0.221 | 3 |
K2Pt(CN)4 (mp-637196) | 0.5836 | 0.030 | 4 |
Tl2Pt(CN)4 (mp-621092) | 0.5321 | 0.061 | 4 |
PtC2(ClO)2 (mp-618423) | 0.3915 | 0.098 | 4 |
RuC4(IO2)2 (mp-672184) | 0.4969 | 0.111 | 4 |
Os3C12(IO6)2 (mp-621944) | 0.3466 | 0.170 | 4 |
NaN3 (mp-1064272) | 0.7382 | 0.966 | 2 |
K2PtC4(IN2)2 (mp-570105) | 0.6670 | 0.204 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ru_pv C O |
Final Energy/Atom-7.9356 eV |
Corrected Energy-148.4583 eV
-148.4583 eV = -142.8400 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)
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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)