Final Magnetic Moment0.283 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-0.287 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.024 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. |
Density3.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTcBr3 + Br |
Band Gap0.603 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 MauguinPbca [61] |
Hall-P 2ac 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 207.4 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 177.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 265.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 88.5 |
Te2W (mp-22693) | <1 0 1> | <0 1 0> | 103.7 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 177.0 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 265.5 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 136.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 265.5 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 207.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 265.5 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 265.5 |
MoS2 (mp-1434) | <1 0 0> | <0 1 1> | 136.3 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 265.5 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 103.7 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 88.5 |
TiO2 (mp-2657) | <1 1 0> | <0 1 1> | 136.3 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 177.0 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 265.5 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 88.5 |
Au (mp-81) | <1 1 0> | <0 0 1> | 265.5 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 88.5 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 265.5 |
ZnO (mp-2133) | <1 0 0> | <0 1 0> | 103.7 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 265.5 |
Al2O3 (mp-1143) | <1 0 1> | <0 0 1> | 265.5 |
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 |
---|---|---|---|
Zr2TeBr12 (mp-28672) | 0.4641 | 0.000 | 3 |
Mo(SeCl6)2 (mp-568726) | 0.5045 | 0.014 | 3 |
Zr(SeCl6)2 (mp-570544) | 0.5235 | 0.000 | 3 |
Hf(SeCl6)2 (mp-571313) | 0.5349 | 0.000 | 3 |
TaTeBr9 (mp-29716) | 0.5418 | 0.000 | 3 |
RbAsOF4 (mp-17337) | 0.6443 | 0.000 | 4 |
KAsOF4 (mp-17539) | 0.5962 | 0.000 | 4 |
CsAsOF4 (mp-562403) | 0.6814 | 0.000 | 4 |
TcCl4 (mp-27780) | 0.1194 | 0.000 | 2 |
HfI4 (mp-569059) | 0.2442 | 0.000 | 2 |
ZrI4 (mp-571235) | 0.2752 | 0.000 | 2 |
UI4 (mp-655360) | 0.2249 | 0.000 | 2 |
OsBr4 (mp-28301) | 0.1240 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tc_pv Br |
Final Energy/Atom-3.6686 eV |
Corrected Energy-146.7457 eV
-146.7457 eV = -146.7457 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)