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-2.814 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density2.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRb5B19O31 + Rb2B4O7 |
Band Gap5.358 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 MauguinP212121 [19] |
HallP 2ac 2ab |
Point Group222 |
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%)
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 1 0> | 171.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 137.7 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 57.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 137.7 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 146.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 207.7 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 285.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 137.7 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 285.9 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 173.3 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 260.0 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 98.1 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 73.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 137.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 91.8 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 171.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 229.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 229.5 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 285.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 229.5 |
MoS2 (mp-1434) | <1 1 0> | <0 1 0> | 114.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 229.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 229.5 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 171.5 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 57.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 91.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 137.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 57.2 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 45.9 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 196.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 220.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 171.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 220.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 183.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 229.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 137.7 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 229.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 275.4 |
TeO2 (mp-2125) | <0 0 1> | <0 1 1> | 220.0 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 137.7 |
TeO2 (mp-2125) | <1 0 0> | <1 0 1> | 294.2 |
SiC (mp-7631) | <1 1 0> | <0 1 0> | 171.5 |
SiC (mp-7631) | <1 1 1> | <0 1 0> | 171.5 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 146.6 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 260.0 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 0> | 285.9 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 0> | 285.9 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 229.5 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 103.8 |
YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 171.5 |
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.
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | -0.09440 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.09927 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.05564 |
Piezoelectric Modulus ‖eij‖max0.09927 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.49 | 0.00 | 0.00 |
0.00 | 2.36 | 0.00 |
0.00 | 0.00 | 2.33 |
Dielectric Tensor εij (total) |
||
---|---|---|
6.85 | 0.00 | 0.00 |
0.00 | 5.85 | 0.00 |
0.00 | 0.00 | 5.35 |
Polycrystalline dielectric constant
εpoly∞
2.39
|
Polycrystalline dielectric constant
εpoly
6.01
|
Refractive Index n1.55 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TlB5O8 (mp-680122) | 0.4915 | 0.000 | 3 |
TlB3O5 (mp-29155) | 0.2607 | 0.000 | 3 |
CsB3O5 (mp-3977) | 0.2279 | 0.000 | 3 |
RbB3O5 (mp-29756) | 0.3949 | 0.001 | 3 |
RbB5O8 (mp-561814) | 0.4519 | 0.000 | 3 |
Cs2K2B10O17 (mp-623787) | 0.4072 | 0.001 | 4 |
Rb4Ge3B6O17 (mp-1020896) | 0.5662 | 0.000 | 4 |
Na2Tl2B10O17 (mp-554657) | 0.5038 | 0.000 | 4 |
K2Na(B3O5)3 (mp-558293) | 0.5343 | 0.000 | 4 |
CsGeB3O7 (mp-558804) | 0.5609 | 0.000 | 4 |
CeSe2 (mp-1080359) | 0.6881 | 0.507 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv B O |
Final Energy/Atom-7.5082 eV |
Corrected Energy-284.3396 eV
-284.3396 eV = -270.2938 eV (uncorrected energy) - 14.0458 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)