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-3.185 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density2.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.965 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 MauguinR32 [155] |
HallR 3 2" |
Point Group32 |
Crystal Systemtrigonal |
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) | <1 1 1> | <0 0 1> | 225.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 225.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 225.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 121.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 207.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 69.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 346.4 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 277.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 155.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 259.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 311.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 329.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 207.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 52.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 225.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 207.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 69.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 259.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 277.2 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 277.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 69.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 346.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 329.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 277.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 277.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 69.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 225.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 242.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 207.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 311.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 121.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 207.9 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 363.8 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 274.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 363.8 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 277.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 207.9 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 225.2 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 277.2 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 277.2 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 121.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 17.3 |
Bi2Te3 (mp-34202) | <1 0 0> | <0 0 1> | 138.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 69.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 138.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 190.5 |
BN (mp-984) | <1 1 1> | <1 0 0> | 274.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 52.0 |
BN (mp-984) | <1 1 0> | <0 0 1> | 34.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 69.3 |
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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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
-0.00916 | 0.00917 | 0.00000 | -0.01659 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.01659 | 0.00917 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.02105 C/m2 |
Crystallographic Direction vmax |
---|
-1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.27 | 0.00 | 0.00 |
0.00 | 2.27 | 0.00 |
0.00 | 0.00 | 2.03 |
Dielectric Tensor εij (total) |
||
---|---|---|
5.27 | 0.00 | 0.00 |
0.00 | 5.27 | 0.00 |
0.00 | 0.00 | 4.98 |
Polycrystalline dielectric constant
εpoly∞
2.19
|
Polycrystalline dielectric constant
εpoly
5.18
|
Refractive Index n1.48 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
KBe2BO3F2 (mp-6870) | 0.2087 | 0.000 | 5 |
KZn2BCl2O3 (mp-1078186) | 0.5228 | 0.000 | 5 |
CsBe2BO3F2 (mp-553342) | 0.4281 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Be_sv B O F |
Final Energy/Atom-6.5975 eV |
Corrected Energy-61.4846 eV
-61.4846 eV = -59.3777 eV (uncorrected energy) - 2.1069 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)