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-1.866 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.023 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. |
Density2.90 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTe(HO)6 + TeO3 + RbP(HO2)2 |
Band Gap3.470 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
---|---|---|---|
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 278.0 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 263.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 90.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 278.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 272.0 |
BN (mp-984) | <1 1 0> | <0 1 0> | 272.0 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 272.0 |
Al (mp-134) | <1 1 1> | <0 0 1> | 278.0 |
TiO2 (mp-2657) | <1 0 0> | <1 0 -1> | 263.0 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 272.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 185.4 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 263.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 278.0 |
BN (mp-984) | <1 0 1> | <1 0 -1> | 263.0 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 -1> | 263.0 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 -1> | 227.1 |
TeO2 (mp-2125) | <0 1 0> | <0 1 0> | 272.0 |
TiO2 (mp-2657) | <1 1 0> | <1 -1 -1> | 157.9 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 272.0 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 185.4 |
Mg (mp-153) | <1 1 0> | <1 0 -1> | 263.0 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 -1> | 263.0 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 278.0 |
Ga2O3 (mp-886) | <0 1 0> | <0 0 1> | 278.0 |
Au (mp-81) | <1 0 0> | <0 0 1> | 278.0 |
WS2 (mp-224) | <0 0 1> | <0 1 0> | 272.0 |
WS2 (mp-224) | <1 0 0> | <0 1 -1> | 227.1 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 185.4 |
TiO2 (mp-390) | <0 0 1> | <0 1 0> | 272.0 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 278.0 |
ZnO (mp-2133) | <1 0 1> | <1 -1 -1> | 157.9 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 278.0 |
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 |
---|---|---|---|
Mn7Cr12O48 (mp-774029) | 0.7243 | 0.078 | 3 |
Ti7Cr12O48 (mp-853216) | 0.5951 | 0.091 | 3 |
Fe2(TeO4)3 (mvc-7929) | 0.7010 | 0.300 | 3 |
AlP3(HO5)2 (mp-722269) | 0.6450 | 0.008 | 4 |
AlP2H5O9 (mp-721876) | 0.5978 | 0.016 | 4 |
LiMo2P2O11 (mp-32102) | 0.6280 | 0.003 | 4 |
ZrP2(H3O5)2 (mp-697914) | 0.6204 | 0.020 | 4 |
HfP2(H3O5)2 (mp-697913) | 0.6012 | 0.017 | 4 |
Cr19O48 (mp-850874) | 0.6869 | 0.167 | 2 |
Rb2MgH12(SeO7)2 (mp-780006) | 0.6017 | 0.000 | 5 |
KAlP2H4O9 (mp-734394) | 0.5398 | 0.010 | 5 |
K4TeP4(HO2)10 (mp-720494) | 0.5943 | 0.034 | 5 |
LiFeP3H8O13 (mp-850255) | 0.5898 | 0.139 | 5 |
K2CoP4H10O17 (mp-764838) | 0.5768 | 0.090 | 5 |
KLiMnP3HO10 (mp-764313) | 0.7008 | 0.451 | 6 |
AlNiH16N(OF)6 (mp-773587) | 0.6792 | 0.024 | 6 |
RbLiMnP3HO10 (mp-763847) | 0.6671 | 0.014 | 6 |
CsKTeH6SO10 (mp-559375) | 0.6819 | 0.000 | 6 |
AlZnH16N(OF)6 (mp-773079) | 0.7129 | 0.003 | 6 |
K2NaCa2TiSi7HO20 (mp-720410) | 0.7149 | 0.000 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Te P H O |
Final Energy/Atom-5.5922 eV |
Corrected Energy-481.0585 eV
-481.0585 eV = -452.9669 eV (uncorrected energy) - 28.0916 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)