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-0.280 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.058 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. |
Density5.08 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRe(TeBr2)2 + Te2Br + TeBr4 |
Band Gap1.282 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 [4] |
HallP 2yb |
Point Group2 |
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 1 0> | 142.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 113.4 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 113.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 130.7 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 261.4 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 206.9 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 261.4 |
BN (mp-984) | <0 0 1> | <1 0 -1> | 130.7 |
TiO2 (mp-2657) | <1 1 1> | <1 0 1> | 173.3 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 226.7 |
TiO2 (mp-2657) | <1 0 0> | <1 1 -1> | 193.4 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 113.4 |
Ni (mp-23) | <1 1 0> | <1 0 -1> | 261.4 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 226.7 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 -1> | 261.4 |
Ga2O3 (mp-886) | <1 1 0> | <1 0 0> | 226.7 |
Au (mp-81) | <1 0 0> | <1 0 -1> | 261.4 |
WS2 (mp-224) | <1 0 0> | <1 1 0> | 182.1 |
CdSe (mp-2691) | <1 1 0> | <1 0 0> | 113.4 |
WSe2 (mp-1821) | <1 1 0> | <1 0 -1> | 261.4 |
ZrO2 (mp-2858) | <1 0 -1> | <1 1 0> | 182.1 |
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 226.7 |
ZnO (mp-2133) | <0 0 1> | <1 0 -1> | 130.7 |
GaSb (mp-1156) | <1 1 0> | <1 0 0> | 113.4 |
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 |
---|---|---|---|
CaSn2F6 (mp-30146) | 0.6252 | 0.005 | 3 |
La5C2I9 (mp-567320) | 0.5637 | 0.012 | 3 |
Hf(MoO4)2 (mp-706536) | 0.5642 | 0.030 | 3 |
Zr(MoO4)2 (mp-566244) | 0.5557 | 0.024 | 3 |
K2Te2As (mp-29380) | 0.5741 | 0.000 | 3 |
ErSeO3F (mp-556999) | 0.7236 | 0.002 | 4 |
WSeS2Cl5 (mp-573078) | 0.6515 | 0.024 | 4 |
HoSeO3F (mp-558538) | 0.7220 | 0.001 | 4 |
MoSeS2Cl5 (mp-560907) | 0.6239 | 0.000 | 4 |
KUClO3 (mp-1095429) | 0.6939 | 0.014 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Re_pv Te Br |
Final Energy/Atom-3.6195 eV |
Corrected Energy-130.3026 eV
-130.3026 eV = -130.3026 eV (uncorrected energy)
|
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)