Final Magnetic Moment1.005 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-2.291 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.038 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 ToRbFe(MoO4)2 + Rb8Hf(MoO4)6 + Rb2Mo3O10 + HfO2 |
Band Gap3.228 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 [173] |
HallP 6c |
Point Group6 |
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%)
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 0 0> | 156.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 272.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 272.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 272.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 272.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 272.1 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 272.1 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 90.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 272.1 |
BN (mp-984) | <1 0 0> | <1 0 0> | 156.5 |
BN (mp-984) | <1 1 0> | <0 0 1> | 272.1 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 272.1 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 272.1 |
C (mp-66) | <1 1 0> | <1 0 1> | 180.9 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 156.5 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 272.1 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 272.1 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 272.1 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 156.5 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 156.5 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 272.1 |
Au (mp-81) | <1 1 1> | <0 0 1> | 90.7 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 272.1 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 272.1 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 272.1 |
CaCO3 (mp-3953) | <1 0 0> | <1 0 1> | 180.9 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 156.5 |
TiO2 (mp-390) | <1 0 1> | <1 0 0> | 156.5 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 272.1 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 156.5 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 90.7 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 272.1 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 90.7 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 272.1 |
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 |
---|---|---|---|
Th(MoO4)2 (mp-579542) | 0.7096 | 0.002 | 3 |
U(MoO4)2 (mp-704406) | 0.6549 | 0.132 | 3 |
MoP3Pb2O11 (mp-567152) | 0.5926 | 0.000 | 4 |
Rb3Mo4(P2O11)2 (mp-579214) | 0.6832 | 0.001 | 4 |
Nd2Zr3(MoO4)9 (mp-704125) | 0.5821 | 0.000 | 4 |
Cs2GeP4O13 (mp-560216) | 0.6345 | 0.000 | 4 |
K2MnV4O12 (mp-19228) | 0.5878 | 0.000 | 4 |
MgZr3Tl10(MoO4)12 (mp-743697) | 0.5514 | 0.000 | 5 |
K5HfIn(MoO4)6 (mp-743680) | 0.5949 | 0.000 | 5 |
Hf3Tl10Mo12PbO48 (mp-705900) | 0.4757 | 0.000 | 5 |
K10Zr3Cd(MoO4)12 (mp-699558) | 0.5821 | 0.002 | 5 |
Rb5ErHf(MoO4)6 (mp-566429) | 0.5706 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eVMo: 4.38 eV |
PseudopotentialsVASP PAW: Rb_sv Hf_pv Fe_pv Mo_pv O |
Final Energy/Atom-6.7881 eV |
Corrected Energy-583.8683 eV
-583.8683 eV = -502.3203 eV (uncorrected energy) - 47.8380 eV (MP Advanced Correction) - 33.7099 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)