Final Magnetic Moment0.024 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 / Atom1.332 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.515 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. |
Density10.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRe3Ru + RuBr3 + ReRu3 |
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 MauguinF43m [216] |
HallF 4 2 3 |
Point Group43m |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 296.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 333.6 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 262.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 333.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 333.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 37.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 148.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 192.6 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 185.4 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 259.5 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 262.1 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 111.2 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 185.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 111.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 148.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 296.6 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 185.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 185.4 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 314.6 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 148.3 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 64.2 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 321.0 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 259.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 52.4 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 64.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 296.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 209.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 148.3 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 209.7 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 256.8 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 333.6 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 185.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 296.6 |
BN (mp-984) | <0 0 1> | <1 0 0> | 259.5 |
BN (mp-984) | <1 0 1> | <1 0 0> | 222.4 |
BN (mp-984) | <1 1 0> | <1 1 1> | 64.2 |
BN (mp-984) | <1 1 1> | <1 1 0> | 262.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 185.4 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 259.5 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 185.4 |
Al (mp-134) | <1 0 0> | <1 0 0> | 148.3 |
Al (mp-134) | <1 1 0> | <1 1 0> | 209.7 |
Al (mp-134) | <1 1 1> | <1 1 1> | 192.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 314.6 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 1> | 128.4 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 222.4 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 192.6 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 185.4 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 192.6 |
CaCO3 (mp-3953) | <1 0 0> | <1 1 1> | 256.8 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
GaReAs (mp-631572) | 0.0000 | 1.225 | 3 |
TaTiAl (mp-631484) | 0.0000 | 1.096 | 3 |
InFeAs (mp-631472) | 0.0000 | 0.890 | 3 |
IrOsW (mp-631311) | 0.0000 | 0.809 | 3 |
MnCoTe (mp-1008874) | 0.0000 | 0.026 | 3 |
CrN2 (mp-1014264) | 0.0000 | 0.916 | 2 |
ThH2 (mp-1008734) | 0.0000 | 0.009 | 2 |
TcN2 (mp-1062817) | 0.0000 | 0.720 | 2 |
NpN2 (mp-1008833) | 0.0000 | 0.000 | 2 |
TiO2 (mp-1008677) | 0.0000 | 0.302 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Re_pv Ru_pv Br |
Final Energy/Atom-6.4529 eV |
Corrected Energy-19.3588 eV
-19.3588 eV = -19.3588 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)