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 / Atom-0.941 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.056 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. |
Density3.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRb2Te |
Band Gap1.372 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 |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 196.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 200.1 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 108.9 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 327.0 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 164.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 150.1 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 164.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 200.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 150.1 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 164.7 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 247.0 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 100.5 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 327.0 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 247.0 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 327.0 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 217.9 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 1> | 247.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 174.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 300.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 261.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 150.1 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 130.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 87.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 261.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 261.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 247.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 300.1 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 261.3 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 327.0 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 174.2 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 65.4 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 327.0 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 261.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 300.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 247.0 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 250.1 |
Al (mp-134) | <1 0 0> | <1 0 0> | 261.3 |
Al (mp-134) | <1 1 0> | <0 1 0> | 327.0 |
Al (mp-134) | <1 1 1> | <0 0 1> | 300.1 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 108.9 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 87.1 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 327.0 |
CdTe (mp-406) | <1 1 0> | <0 1 1> | 247.0 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 200.1 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 100.0 |
Fe3O4 (mp-19306) | <1 1 1> | <0 1 0> | 130.8 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 327.0 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 130.8 |
MgO (mp-1265) | <1 1 1> | <0 1 0> | 65.4 |
TiO2 (mp-2657) | <0 0 1> | <1 1 0> | 108.9 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiAlPt (mp-1025063) | 0.3280 | 0.102 | 3 |
MnNiGe (mp-21090) | 0.3832 | 0.032 | 3 |
TiCuSn (mp-19983) | 0.3593 | 0.013 | 3 |
MnNiGe (mp-583202) | 0.3816 | 0.323 | 3 |
TiAlAu (mp-16481) | 0.3832 | 0.000 | 3 |
Rb2Te (mp-383) | 0.2797 | 0.057 | 2 |
YbH2 (mp-632667) | 0.2145 | 0.035 | 2 |
NdCd2 (mp-1008865) | 0.3272 | 0.000 | 2 |
Mg2Si (mp-1074738) | 0.2152 | 0.152 | 2 |
GdCd2 (mp-20965) | 0.3386 | 0.000 | 2 |
Ti (mp-72) | 0.6208 | 0.000 | 1 |
Hf (mp-1009460) | 0.6291 | 0.045 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Te |
Final Energy/Atom-2.6421 eV |
Corrected Energy-31.7056 eV
-31.7056 eV = -31.7056 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)