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-0.978 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.019 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. |
Density3.44 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRb2Te |
Band Gap1.699 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> | <1 0 0> | 102.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 312.0 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 102.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 207.6 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 261.3 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 62.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 259.4 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 162.3 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 187.2 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 312.0 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 249.6 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 312.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 207.6 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 62.4 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 249.6 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 243.5 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 312.0 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 114.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 62.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 311.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 162.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 311.3 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 312.0 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 162.3 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 187.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 259.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 155.7 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 243.5 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 207.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 259.4 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 162.3 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 312.0 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 249.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 259.4 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 311.3 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 229.6 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 312.0 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 207.6 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 259.4 |
LiNbO3 (mp-3731) | <1 1 1> | <0 0 1> | 259.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 243.5 |
MoS2 (mp-1434) | <1 1 0> | <0 1 1> | 243.5 |
MoS2 (mp-1434) | <1 1 1> | <0 1 1> | 243.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | 259.4 |
Al (mp-134) | <1 1 0> | <0 0 1> | 155.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 249.6 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 249.6 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 187.2 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 259.4 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 311.3 |
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 |
---|---|---|---|
KRbS (mp-28760) | 0.3091 | 0.008 | 3 |
SrCaSn (mp-20726) | 0.3488 | 0.000 | 3 |
SrCaPb (mp-21166) | 0.3477 | 0.000 | 3 |
VAsRh (mp-934092) | 0.2474 | 0.002 | 3 |
VAsRh (mp-20395) | 0.2473 | 0.002 | 3 |
Yb3In3Ge2Au (mp-981207) | 0.5995 | 0.000 | 4 |
Na2LiGaAs2 (mp-9722) | 0.6335 | 0.000 | 4 |
LiYb2InGe2 (mp-977355) | 0.6571 | 0.000 | 4 |
KNa4SnSb3 (mp-6758) | 0.6590 | 0.005 | 4 |
LiCa2InGe2 (mp-570850) | 0.6429 | 0.000 | 4 |
Na2S (mp-556978) | 0.1359 | 0.039 | 2 |
Cs2Te (mp-573763) | 0.1391 | 0.000 | 2 |
BaF2 (mp-555585) | 0.1397 | 0.040 | 2 |
Cs2Se (mp-1011696) | 0.1336 | 0.020 | 2 |
BaCl2 (mp-23199) | 0.1481 | 0.024 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Te |
Final Energy/Atom-2.6794 eV |
Corrected Energy-32.1523 eV
-32.1523 eV = -32.1523 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)