Final Magnetic Moment2.999 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.220 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 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. |
Density3.88 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRbVBr3 |
Band Gap0.584 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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
sign indicates spin ↑ ↓
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 1 0> | 255.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 246.0 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 196.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 148.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 49.4 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 196.8 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 209.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 148.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 344.5 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 255.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 246.0 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 170.5 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 85.2 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 196.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 345.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 344.5 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 295.3 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 344.5 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 196.8 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 98.4 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 196.8 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 85.2 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 196.8 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 170.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 344.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 196.8 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 209.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 344.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 344.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 49.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 246.0 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 246.0 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 278.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 49.4 |
BN (mp-984) | <1 0 0> | <1 0 0> | 246.0 |
BN (mp-984) | <1 0 1> | <1 0 0> | 246.0 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 344.5 |
BN (mp-984) | <1 1 0> | <1 0 0> | 98.4 |
Al (mp-134) | <1 1 0> | <1 0 0> | 344.5 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 98.4 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 49.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 196.8 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 246.0 |
Al (mp-134) | <1 1 1> | <1 0 0> | 196.8 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 344.5 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 344.5 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 246.0 |
CdTe (mp-406) | <1 0 0> | <1 1 0> | 85.2 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 246.0 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 1> | 295.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
25 | 9 | 5 | 0 | 0 | 0 |
9 | 25 | 5 | 0 | 0 | 0 |
5 | 5 | 37 | 0 | 0 | 0 |
0 | 0 | 0 | -1 | 0 | 0 |
0 | 0 | 0 | 0 | -1 | 0 |
0 | 0 | 0 | 0 | 0 | 8 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
47.8 | -16.7 | -4.4 | 0 | 0 | 0 |
-16.7 | 47.8 | -4.4 | 0 | 0 | 0 |
-4.4 | -4.4 | 28 | 0 | 0 | 0 |
0 | 0 | 0 | -1240.7 | 0 | 0 |
0 | 0 | 0 | 0 | -1240.7 | 0 |
0 | 0 | 0 | 0 | 0 | 129 |
Shear Modulus GV6 GPa |
Bulk Modulus KV14 GPa |
Shear Modulus GR-2 GPa |
Bulk Modulus KR14 GPa |
Shear Modulus GVRH2 GPa |
Bulk Modulus KVRH14 GPa |
Elastic Anisotropy-17.23 |
Poisson's Ratio0.44 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.29 | 0.00 | 0.00 |
0.00 | 3.29 | 0.00 |
0.00 | 0.00 | 3.91 |
Dielectric Tensor εij (total) |
||
---|---|---|
10.53 | 0.00 | 0.00 |
0.00 | 10.53 | 0.00 |
0.00 | 0.00 | 23.59 |
Polycrystalline dielectric constant
εpoly∞
3.50
|
Polycrystalline dielectric constant
εpoly
14.88
|
Refractive Index n1.87 |
Potentially ferroelectric?Unknown |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv V_pv Br |
Final Energy/Atom-4.2181 eV |
Corrected Energy-42.1807 eV
-42.1807 eV = -42.1807 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)