Final Magnetic Moment0.001 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-1.007 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.054 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. |
Density3.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToReCl6 + ReCl3 |
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 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%)
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 236.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 159.1 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 231.6 |
BN (mp-984) | <1 1 0> | <0 0 1> | 236.2 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 165.4 |
LaF3 (mp-905) | <0 0 1> | <0 1 0> | 231.6 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 159.1 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 159.1 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 159.1 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 159.1 |
SiC (mp-8062) | <1 1 0> | <1 0 -1> | 162.9 |
MgF2 (mp-1249) | <1 1 0> | <1 0 -1> | 162.9 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 159.1 |
LiAlO2 (mp-3427) | <1 1 0> | <0 1 0> | 231.6 |
Cu (mp-30) | <1 0 0> | <1 1 0> | 196.8 |
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 |
---|---|---|---|
NbSeCl9 (mp-29968) | 0.5580 | 0.004 | 3 |
Zr2TeBr12 (mp-28672) | 0.4978 | 0.000 | 3 |
Mo(SeCl6)2 (mp-568726) | 0.5108 | 0.032 | 3 |
Zr(SeCl6)2 (mp-570544) | 0.5601 | 0.000 | 3 |
TaTeBr9 (mp-29716) | 0.5659 | 0.000 | 3 |
RbAsOF4 (mp-17337) | 0.6411 | 0.000 | 4 |
KAsOF4 (mp-17539) | 0.6483 | 0.000 | 4 |
CsAsOF4 (mp-562403) | 0.6756 | 0.000 | 4 |
Te3As2(SF4)3 (mp-662789) | 0.6948 | 0.087 | 4 |
AsS3(ClF2)3 (mp-23112) | 0.7314 | 0.044 | 4 |
WCl5 (mp-27160) | 0.0827 | 0.022 | 2 |
MoCl5 (mp-29147) | 0.1318 | 0.019 | 2 |
MoCl5 (mp-569855) | 0.1354 | 0.000 | 2 |
WBr5 (mp-29554) | 0.1463 | 0.012 | 2 |
WBr5 (mp-1095321) | 0.1502 | 0.012 | 2 |
FeH2C4N4Cl6O (mp-743856) | 0.7474 | 1.272 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Re_pv Cl |
Final Energy/Atom-4.1260 eV |
Corrected Energy-198.0493 eV
-198.0493 eV = -198.0493 eV (uncorrected energy)
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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)