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-1.092 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.006 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. |
Density4.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHf(Te2Cl3)2 + Te |
Band Gap1.025 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 MauguinPbcm [57] |
Hall-P 2c 2b |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 129.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 129.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 129.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 129.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 259.4 |
GaSe (mp-1943) | <1 0 0> | <0 1 1> | 198.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 129.7 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 129.7 |
TeO2 (mp-2125) | <1 0 1> | <0 1 0> | 149.5 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 129.7 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 259.4 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 259.4 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 129.7 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 129.7 |
ZrO2 (mp-2858) | <0 1 0> | <0 1 1> | 198.0 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 259.4 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 129.7 |
ZnO (mp-2133) | <0 0 1> | <0 1 0> | 149.5 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 259.4 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 129.7 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 129.7 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 129.7 |
Ge (mp-32) | <1 0 0> | <0 1 1> | 198.0 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Tl(IO3)3 (mp-972032) | 0.5810 | 0.000 | 3 |
Zr(Se2Cl3)2 (mp-30113) | 0.5898 | 0.000 | 3 |
Zr(TeCl)6 (mp-31304) | 0.0356 | 0.007 | 3 |
Te4WCl6 (mp-616228) | 0.4039 | 0.022 | 3 |
Hf(Te4Cl3)2 (mp-29708) | 0.5658 | 0.005 | 3 |
VN2(Cl3O)2 (mp-631589) | 0.6894 | 0.115 | 4 |
AsXe2O4F9 (mp-672342) | 0.6192 | 0.319 | 4 |
Te3WICl6 (mp-617352) | 0.5304 | 0.032 | 4 |
TeAs(SeF3)2 (mp-667447) | 0.6056 | 0.191 | 4 |
NaSrAlF6 (mp-14722) | 0.6322 | 0.000 | 4 |
BiF5 (mvc-3518) | 0.7498 | 0.004 | 2 |
Ge5F12 (mp-27342) | 0.6997 | 0.000 | 2 |
Sb2F7 (mp-28062) | 0.6859 | 0.000 | 2 |
HfMo2Se8(Cl7O)2 (mp-629742) | 0.6959 | 0.026 | 5 |
ZrMo2Se8(Cl7O)2 (mp-565934) | 0.6838 | 0.015 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hf_pv Te Cl |
Final Energy/Atom-3.8877 eV |
Corrected Energy-216.8978 eV
Uncorrected energy = -202.1618 eV
Composition-based energy adjustment (-0.614 eV/atom x 24.0 atoms) = -14.7360 eV
Corrected energy = -216.8978 eV
|
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)