Final Magnetic Moment0.001 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-0.884 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.038 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. |
Density7.56 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAg + RhO2 |
Band Gap0.509 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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 101.7 |
C (mp-48) | <1 0 0> | <0 0 1> | 169.5 |
C (mp-48) | <1 0 1> | <0 0 1> | 279.7 |
C (mp-48) | <1 1 0> | <0 0 1> | 330.5 |
C (mp-48) | <1 1 1> | <0 0 1> | 178.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 25.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 220.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 76.3 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 127.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 8.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 169.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 127.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 135.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 144.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 152.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 203.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 161.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 296.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 237.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 59.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 118.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 169.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 211.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 161.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 135.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 322.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 237.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 118.3 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 169.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 211.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 152.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 220.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 271.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 228.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 118.3 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 271.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 262.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 296.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 237.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 59.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 228.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 228.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 110.2 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 178.0 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 59.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 236.6 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 295.8 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 101.7 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 330.5 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 211.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
200 | 70 | 113 | -7 | 0 | 0 |
70 | 200 | 113 | 7 | 0 | 0 |
113 | 113 | 285 | 0 | 0 | 0 |
-7 | 7 | 0 | 18 | 0 | 0 |
0 | 0 | 0 | 0 | 18 | -7 |
0 | 0 | 0 | 0 | -7 | 65 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.7 | -1.2 | -2.2 | 2.8 | 0 | 0 |
-1.2 | 6.7 | -2.2 | -2.8 | 0 | 0 |
-2.2 | -2.2 | 5.3 | 0 | 0 | 0 |
2.8 | -2.8 | 0 | 56.6 | 0 | 0 |
0 | 0 | 0 | 0 | 56.6 | 5.6 |
0 | 0 | 0 | 0 | 5.6 | 15.8 |
Shear Modulus GV46 GPa |
Bulk Modulus KV142 GPa |
Shear Modulus GR31 GPa |
Bulk Modulus KR133 GPa |
Shear Modulus GVRH39 GPa |
Bulk Modulus KVRH137 GPa |
Elastic Anisotropy2.56 |
Poisson's Ratio0.37 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ag Rh_pv O |
Final Energy/Atom-5.5562 eV |
Corrected Energy-23.6296 eV
-23.6296 eV = -22.2250 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)
|
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)