Final Magnetic Moment3.483 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom0.900 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.900 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. |
Density2.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRb + Ti |
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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 205.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 287.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 287.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 164.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 234.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 41.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 234.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 205.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 287.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 205.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 41.0 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 176.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 328.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 328.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 164.0 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 234.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 82.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 328.0 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 205.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 82.0 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 234.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 88.2 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 205.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 205.0 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 234.3 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 264.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 41.0 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 176.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 156.2 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 220.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 205.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 287.0 |
BN (mp-984) | <1 0 0> | <0 0 1> | 287.0 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 117.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 328.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 287.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 82.0 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 164.0 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 176.4 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 234.3 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 117.8 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 164.0 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 110.4 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 205.0 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 78.1 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 205.0 |
C (mp-66) | <1 0 0> | <0 0 1> | 164.0 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 328.0 |
GdScO3 (mp-5690) | <1 1 1> | <1 1 0> | 220.9 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 205.0 |
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 |
---|---|---|---|
InCuPt2 (mp-639659) | 0.1020 | 0.000 | 3 |
TiAgHg2 (mp-30341) | 0.0389 | 0.141 | 3 |
CrCoPt2 (mp-570863) | 0.1897 | 0.000 | 3 |
MnGaNi2 (mp-1066921) | 0.1913 | 0.305 | 3 |
FeNiPt2 (mp-13463) | 0.0046 | 0.227 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.1963 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.2838 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3375 | 0.193 | 4 |
SiRh3 (mp-978552) | 0.0264 | 0.190 | 2 |
Li3Pd (mp-976281) | 0.0278 | 0.003 | 2 |
NbIr (mp-1359) | 0.0233 | 0.000 | 2 |
TiHg (mp-1526) | 0.0001 | 0.059 | 2 |
NbRh (mp-1963) | 0.0024 | 0.000 | 2 |
Ce (mp-567332) | 0.1702 | 0.000 | 1 |
Pr (mp-567630) | 0.1160 | 0.008 | 1 |
Sc (mp-1055932) | 0.1497 | 0.052 | 1 |
Ca (mp-45) | 0.0651 | 0.001 | 1 |
Rb (mp-12628) | 0.1996 | 0.015 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Ti_pv |
Final Energy/Atom-1.8091 eV |
Corrected Energy-7.2362 eV
-7.2362 eV = -7.2362 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)