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-2.566 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.050 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. |
Density3.60 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToKF + Rb2MoO4 + Rb2Mo(OF2)2 |
Band Gap3.030 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 MauguinP42nm [102] |
HallP 4n 2n |
Point Group4mm |
Crystal Systemtetragonal |
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) | <1 1 0> | <1 0 0> | 118.4 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 251.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 205.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 164.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 41.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 205.4 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 72.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 41.1 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 59.2 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 296.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 216.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 328.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 328.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 82.1 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 251.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 236.9 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 72.1 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 205.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 205.4 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 328.6 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 59.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 144.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 167.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 205.4 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 279.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 205.4 |
BN (mp-984) | <1 0 0> | <1 0 1> | 216.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 164.3 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 177.7 |
Al (mp-134) | <1 0 0> | <0 0 1> | 82.1 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 1> | 279.8 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 216.2 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 205.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 82.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 177.7 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 288.3 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 177.7 |
CdTe (mp-406) | <1 1 1> | <1 0 0> | 296.1 |
TeO2 (mp-2125) | <0 1 0> | <1 1 1> | 279.8 |
TeO2 (mp-2125) | <1 0 0> | <1 1 1> | 279.8 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 236.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 41.1 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 296.1 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 164.3 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 236.9 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 83.8 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 205.4 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 246.4 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 205.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 287.5 |
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.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
K4Mn3F12 (mp-561377) | 0.5379 | 0.117 | 3 |
Sr4Nb2O9 (mp-675416) | 0.5893 | 0.084 | 3 |
Ba23U8O48 (mp-530905) | 0.6573 | 0.030 | 3 |
K2CuF4 (mp-1078081) | 0.6537 | 0.060 | 3 |
K4Mn3F12 (mp-652626) | 0.5411 | 0.117 | 3 |
Ba2LaIrO6 (mp-15889) | 0.6748 | 0.000 | 4 |
Cs2KMnF6 (mp-560861) | 0.6596 | 0.000 | 4 |
Ba8Ce3(SbO6)4 (mp-561045) | 0.6350 | 0.000 | 4 |
Cs2KMnF6 (mp-628821) | 0.6661 | 0.000 | 4 |
Ba2PrRuO6 (mp-991139) | 0.6715 | 0.000 | 4 |
TiNb2Zn(PbO3)4 (mp-684723) | 0.6645 | 0.053 | 5 |
KNaMo(OF2)2 (mp-975958) | 0.6551 | 0.032 | 5 |
KZrTl2OF5 (mp-40204) | 0.6234 | 0.058 | 5 |
K2NaMo(OF)3 (mp-706271) | 0.5366 | 0.022 | 5 |
KBaBiTeO6 (mp-1040443) | 0.6497 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: K_sv Rb_sv Mo_pv O F |
Final Energy/Atom-5.3047 eV |
Corrected Energy-119.3917 eV
Uncorrected energy = -106.0937 eV
Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV
Composition-based energy adjustment (-0.462 eV/atom x 6.0 atoms) = -2.7720 eV
Composition-based energy adjustment (-3.202 eV/atom x 2.0 atoms) = -6.4040 eV
Corrected energy = -119.3917 eV
|
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)