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-1.555 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.207 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. |
Density3.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRb2O + Rb2CO3 |
Band Gap1.748 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 MauguinI42m [121] |
HallI 4 2 |
Point Group42m |
Crystal Systemtetragonal |
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%)
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 1 0> | 263.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 124.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 320.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 310.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 213.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 284.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 248.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 177.8 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 263.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 248.6 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 175.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 310.7 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 263.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 177.8 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 284.4 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 310.7 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 186.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 35.6 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 124.3 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 62.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 355.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 177.8 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 286.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 142.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 284.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 320.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 320.0 |
BN (mp-984) | <1 0 0> | <1 0 1> | 286.4 |
BN (mp-984) | <1 0 1> | <1 1 0> | 263.6 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 186.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 214.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 214.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 320.0 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 310.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 248.9 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 248.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 284.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 320.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 320.0 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 214.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 284.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 142.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 142.2 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 263.6 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 87.9 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 142.2 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 177.8 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 186.4 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 0> | 310.7 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 71.1 |
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 |
---|---|---|---|
KBF4 (mp-676049) | 0.4188 | 0.074 | 3 |
K4CO4 (mp-605843) | 0.3335 | 0.191 | 3 |
K4CO4 (mp-549687) | 0.4023 | 0.183 | 3 |
K4CO4 (mp-549869) | 0.2541 | 0.195 | 3 |
Rb4CO4 (mp-552966) | 0.3501 | 0.255 | 3 |
RbReSO3 (mp-559212) | 0.6299 | 0.070 | 4 |
BP(IBr)3 (mp-567433) | 0.6231 | 0.000 | 4 |
KBCF6 (mp-559721) | 0.5671 | 0.201 | 4 |
H4NClO4 (mp-698084) | 0.6125 | 0.349 | 4 |
RePbClO4 (mp-560625) | 0.6061 | 0.010 | 4 |
GeF4 (mp-9816) | 0.5133 | 0.000 | 2 |
Si3Cl8 (mp-27189) | 0.5284 | 0.015 | 2 |
SiBr2 (mp-504902) | 0.5480 | 0.039 | 2 |
SiI2 (mp-541053) | 0.5305 | 0.026 | 2 |
Ge3Cl8 (mp-29688) | 0.4815 | 0.000 | 2 |
FeH24C8(NCl2)2 (mp-600165) | 0.6824 | 0.141 | 5 |
H24C8S(NO2)2 (mp-707249) | 0.5943 | 0.143 | 5 |
H12C4NClO4 (mp-24767) | 0.6412 | 0.555 | 5 |
AgH4WS4N (mp-643431) | 0.6274 | 0.020 | 5 |
GaH12C4NCl3 (mp-600257) | 0.6462 | 0.073 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Rb_sv Rb_sv Rb_sv O O O Rb_sv Rb_sv Rb_sv Rb_sv O O O Rb_sv Rb_sv Rb_sv Rb_sv C O O O Rb_sv Rb_sv Rb_sv Rb_sv |
Final Energy/Atom-4.9134 eV |
Corrected Energy-47.0300 eV
-47.0300 eV = -44.2208 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)
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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)