Final Magnetic Moment0.003 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-0.262 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.036 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. |
Density9.41 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAs2Ru + 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypePlane
|
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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 318.4 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 64.6 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 289.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 111.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 135.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 212.7 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 125.4 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 193.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 193.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 367.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 154.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 96.7 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 96.7 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 237.0 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 107.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 222.3 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 150.8 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 237.0 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 86.8 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 188.1 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 237.0 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 144.7 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 258.5 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 280.1 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 171.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 135.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 96.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 258.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 135.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 111.2 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 290.0 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 260.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 135.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 96.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 185.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 96.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 116.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 58.0 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 125.4 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 85.7 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 260.5 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 250.8 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 209.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 135.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 96.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 58.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 111.2 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 270.7 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 193.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 209.0 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiCoS2 (mp-753946) | 0.6616 | 0.003 | 3 |
LiFeS2 (mp-756094) | 0.7318 | 0.110 | 3 |
LiMoS2 (mp-30248) | 0.6742 | 0.023 | 3 |
LiNiS2 (mp-754727) | 0.7345 | 0.091 | 3 |
GeRh (mp-22239) | 0.2016 | 0.000 | 2 |
FeP (mp-1005) | 0.1623 | 0.000 | 2 |
FeAs (mp-427) | 0.2758 | 0.000 | 2 |
PRu (mp-12636) | 0.2282 | 0.000 | 2 |
SiIr (mp-1128) | 0.3276 | 0.000 | 2 |
Si (mp-8629) | 0.6977 | 0.294 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: As Ru_pv |
Final Energy/Atom-7.2288 eV |
Corrected Energy-57.8308 eV
-57.8308 eV = -57.8308 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)