Final Magnetic Moment3.920 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 / Atom1.557 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.557 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. |
Density3.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRe + Rb |
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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 285.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 292.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 109.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 269.4 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 306.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 202.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 146.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 292.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 328.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 229.8 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 285.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 182.6 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 134.7 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 269.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 146.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 109.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 306.4 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 95.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 153.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 328.7 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 229.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 328.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 36.5 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 269.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 328.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 292.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 146.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 182.6 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 285.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 146.1 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 292.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 182.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 109.6 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 182.6 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 182.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 292.2 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 202.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 182.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 292.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 109.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 219.1 |
BN (mp-984) | <1 1 0> | <0 0 1> | 328.7 |
BN (mp-984) | <1 1 1> | <1 0 1> | 306.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 182.6 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 255.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 182.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 146.1 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 285.7 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 219.1 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 285.7 |
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 |
---|---|---|---|
InCuPt2 (mp-639659) | 0.1490 | 0.000 | 3 |
FeCuPt2 (mp-3702) | 0.1621 | 0.017 | 3 |
MnGaNi2 (mp-1066921) | 0.0597 | 0.305 | 3 |
LiTlPd2 (mp-12716) | 0.1777 | 0.000 | 3 |
TiCdHg2 (mp-11300) | 0.0512 | 0.085 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.3897 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3858 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.4296 | 0.193 | 4 |
RbNa3 (mp-975298) | 0.0263 | 0.049 | 2 |
NpH3 (mp-977385) | 0.0203 | 0.000 | 2 |
UPb (mp-21098) | 0.0029 | 0.343 | 2 |
Mg3Cd (mp-1039293) | 0.0058 | 0.037 | 2 |
Mg3Zn (mp-1094433) | 0.0173 | 0.060 | 2 |
K (mp-972981) | 0.2518 | 0.008 | 1 |
Pr (mp-567630) | 0.3197 | 0.008 | 1 |
Ca (mp-45) | 0.3160 | 0.001 | 1 |
Eu (mp-1057315) | 0.3134 | 0.000 | 1 |
Pr (mp-1059528) | 0.3288 | 0.010 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Re_pv |
Final Energy/Atom-2.2897 eV |
Corrected Energy-9.1589 eV
-9.1589 eV = -9.1589 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)