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 / Atom0.360 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.553 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. |
Density7.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRhI3 + Rh |
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 MauguinP63mc [186] |
HallP 6c 2c |
Point Group6mm |
Crystal Systemhexagonal |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 101.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 145.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 246.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 232.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 243.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 232.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 232.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 58.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 58.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 217.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 270.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 274.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 217.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 290.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 217.6 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 270.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 275.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 188.6 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 261.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 174.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 274.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 243.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 304.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 275.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 213.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 232.1 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 303.8 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 217.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 304.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 135.0 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 213.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 232.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 232.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 58.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 116.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 91.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 188.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 14.5 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 145.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 116.0 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 217.6 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 52.8 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 232.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 43.5 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 217.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 87.0 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 121.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 232.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 174.1 |
GaSe (mp-1943) | <1 0 1> | <1 1 0> | 263.9 |
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 |
---|---|---|---|
Cu2GeTe3 (mp-674953) | 0.2820 | 0.007 | 3 |
ZnCdS2 (mp-971712) | 0.2802 | 0.018 | 3 |
Cu2SnS3 (mp-10519) | 0.2851 | 0.000 | 3 |
Cu2SiS3 (mp-15895) | 0.2599 | 0.010 | 3 |
Cu2SiSe3 (mp-15896) | 0.2595 | 0.001 | 3 |
CdCu2SnTe4 (mp-1091413) | 0.2443 | 0.012 | 4 |
CdCu2SnSe4 (mp-16565) | 0.2636 | 0.007 | 4 |
CdCu2SnS4 (mp-1078292) | 0.2858 | 0.000 | 4 |
Cu2SnHgTe4 (mp-1079012) | 0.2481 | 0.004 | 4 |
Cu2SnHgSe4 (mp-16566) | 0.2736 | 0.000 | 4 |
AuS (mp-984598) | 0.1648 | 0.105 | 2 |
SnB (mp-978886) | 0.2149 | 0.763 | 2 |
RuI (mp-974315) | 0.0458 | 0.867 | 2 |
PdN (mp-1018018) | 0.1168 | 0.861 | 2 |
MnN (mp-999517) | 0.0556 | 0.157 | 2 |
Sn (mp-949028) | 0.3388 | 0.012 | 1 |
Si (mp-971662) | 0.3390 | 0.062 | 1 |
Ge (mp-1007760) | 0.3947 | 0.121 | 1 |
Si (mp-165) | 0.3887 | 0.011 | 1 |
C (mp-47) | 0.3867 | 0.162 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rh_pv I |
Final Energy/Atom-4.0712 eV |
Corrected Energy-16.2849 eV
-16.2849 eV = -16.2849 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)