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-0.928 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. |
Density3.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.925 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 MauguinP62m [189] |
HallP 6 2 |
Point Group6m2 |
Crystal Systemhexagonal |
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 0 1> | 76.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 76.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 230.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 119.9 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 179.9 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 258.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 239.9 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 195.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 195.0 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 119.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 239.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 299.9 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 299.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 119.9 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 258.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 179.9 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 299.9 |
YVO4 (mp-19133) | <0 0 1> | <1 1 1> | 258.5 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 179.9 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 76.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 230.6 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 299.9 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 179.9 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 307.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 76.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 258.5 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 239.9 |
Al (mp-134) | <1 0 0> | <1 0 0> | 239.9 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 179.9 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 307.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 307.5 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 292.5 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 307.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 195.0 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 299.9 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 103.9 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 239.9 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 76.9 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 230.6 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 239.9 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 299.9 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 299.9 |
Mg (mp-153) | <1 1 0> | <1 1 1> | 258.5 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 179.9 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 299.9 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 307.5 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 239.9 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 299.9 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 299.9 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 179.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
25 | 12 | 8 | 0 | 0 | 0 |
12 | 25 | 8 | 0 | 0 | 0 |
8 | 8 | 16 | 0 | 0 | 0 |
0 | 0 | 0 | 7 | 0 | 0 |
0 | 0 | 0 | 0 | 7 | 0 |
0 | 0 | 0 | 0 | 0 | 6 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
56.9 | -21.4 | -17.7 | 0 | 0 | 0 |
-21.4 | 56.9 | -17.7 | 0 | 0 | 0 |
-17.7 | -17.7 | 78.7 | 0 | 0 | 0 |
0 | 0 | 0 | 136.4 | 0 | 0 |
0 | 0 | 0 | 0 | 136.4 | 0 |
0 | 0 | 0 | 0 | 0 | 156.7 |
Shear Modulus GV7 GPa |
Bulk Modulus KV14 GPa |
Shear Modulus GR7 GPa |
Bulk Modulus KR13 GPa |
Shear Modulus GVRH7 GPa |
Bulk Modulus KVRH13 GPa |
Elastic Anisotropy0.17 |
Poisson's Ratio0.28 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
-0.04523 | 0.04524 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.04524 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.06397 C/m2 |
Crystallographic Direction vmax |
---|
-1.00000 |
-0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.06 | 0.00 | 0.00 |
0.00 | 3.06 | 0.00 |
0.00 | 0.00 | 3.97 |
Dielectric Tensor εij (total) |
||
---|---|---|
5.47 | 0.00 | 0.00 |
0.00 | 5.47 | 0.00 |
0.00 | 0.00 | 7.94 |
Polycrystalline dielectric constant
εpoly∞
3.36
|
Polycrystalline dielectric constant
εpoly
6.30
|
Refractive Index n1.83 |
Potentially ferroelectric?Unknown |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Se |
Final Energy/Atom-3.1664 eV |
Corrected Energy-37.9974 eV
-37.9974 eV = -37.9974 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)