Final Magnetic Moment0.009 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 / Atom0.044 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.044 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. |
Density1.30 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRb + Na |
Band Gap0.000 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 |
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> | 180.5 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 218.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 60.2 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 284.0 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 284.0 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 240.7 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 284.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 273.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 240.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 240.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 273.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 273.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 240.7 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 60.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 60.2 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 300.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 273.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 164.0 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 94.7 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 284.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 273.3 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 243.9 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 218.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 243.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 240.7 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 243.9 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 273.3 |
BN (mp-984) | <1 1 1> | <0 0 1> | 240.7 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 1> | 224.4 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 1> | 243.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 240.7 |
MoS2 (mp-1434) | <1 0 1> | <1 1 0> | 284.0 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 164.0 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 218.6 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 109.3 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 273.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 60.2 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 273.3 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 218.6 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 189.4 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 240.7 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 328.0 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 218.6 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 180.5 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 284.0 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 218.6 |
GdScO3 (mp-5690) | <1 1 1> | <1 1 0> | 284.0 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 300.9 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 180.5 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 273.3 |
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 |
---|---|---|---|
RbMg6Zr (mp-1022554) | 0.2193 | 0.263 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.7159 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.6028 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.6312 | 0.193 | 4 |
MgW3 (mp-978264) | 0.1427 | 0.496 | 2 |
NpAl3 (mp-977216) | 0.1457 | 0.223 | 2 |
Li3Er (mp-977195) | 0.0797 | 0.212 | 2 |
SrCe3 (mp-972286) | 0.0477 | 0.360 | 2 |
Fe3Sn (mp-20883) | 0.1167 | 0.425 | 2 |
Hg (mp-975272) | 0.5647 | 0.001 | 1 |
Tl (mp-972351) | 0.5242 | 0.000 | 1 |
Hg (mp-569360) | 0.5404 | 0.001 | 1 |
W (mp-1065340) | 0.5993 | 0.491 | 1 |
Cs (mp-1012110) | 0.5900 | 0.046 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Na_pv |
Final Energy/Atom-1.1851 eV |
Corrected Energy-9.4809 eV
-9.4809 eV = -9.4809 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)