Final Magnetic Moment1.426 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-1.095 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.045 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. |
Density2.64 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToReCl4O + TeCl4 + ReCl3 + ReO3 |
Band Gap0.084 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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%)
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mo2NCl8 (mp-680309) | 0.5373 | 0.012 | 3 |
Mo3N2Cl11 (mp-680300) | 0.5492 | 0.006 | 3 |
W2NCl9 (mp-583581) | 0.5970 | 0.000 | 3 |
W2NCl8 (mp-570568) | 0.6122 | 0.000 | 3 |
Mo2Cl8O (mp-653062) | 0.6089 | 0.083 | 3 |
WSNCl5 (mp-558716) | 0.6384 | 0.041 | 4 |
Re2C3I4O3 (mp-621943) | 0.6173 | 0.126 | 4 |
Nb2Te4Cl10O (mp-555641) | 0.5773 | 0.008 | 4 |
Ta2Te4Br10O (mp-560333) | 0.5718 | 0.001 | 4 |
VSb2NCl14 (mp-651728) | 0.6081 | 0.084 | 4 |
AlF3 (mp-635425) | 0.7306 | 0.272 | 2 |
H2RuC3(ClO2)2 (mp-758659) | 0.6991 | 0.052 | 5 |
K2TeH6(O3F)2 (mp-720815) | 0.7048 | 0.093 | 5 |
TeWNCl4F5 (mp-565402) | 0.7009 | 0.322 | 5 |
Te3W2Se4(Cl4O)2 (mp-566902) | 0.4935 | 0.054 | 5 |
SbRu2C6Cl7O6 (mp-662588) | 0.6773 | 0.048 | 5 |
NaH4CSNO2 (mp-721712) | 0.7132 | 0.064 | 6 |
Rb2FeH2C5(N3O)2 (mp-735584) | 0.5103 | 0.442 | 6 |
Tl2OsCBr2OF3 (mp-556622) | 0.6785 | 0.014 | 6 |
K3HRhC5N5O (mp-697108) | 0.5380 | 0.099 | 6 |
K2H2OsCCl5O2 (mp-774223) | 0.6069 | 0.028 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Re_pv Te Cl O |
Final Energy/Atom-3.4841 eV |
Corrected Energy-203.4499 eV
Uncorrected energy = -202.0759 eV
Composition-based energy adjustment (-0.687 eV/atom x 2.0 atoms) = -1.3740 eV
Corrected energy = -203.4499 eV
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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)