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-0.745 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.033 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. |
Density10.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHf3Si2 + Hf2Si |
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 MauguinP63/mcm [193] |
Hall-P 6c 2 |
Point Group6/mmm |
Crystal Systemhexagonal |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Mg (mp-153) | <1 1 0> | <1 0 0> | 0.006 | 87.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.019 | 161.7 |
YVO4 (mp-19133) | <1 0 1> | <1 1 1> | 0.039 | 277.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 0.042 | 304.4 |
SrTiO3 (mp-4651) | <1 1 1> | <1 0 1> | 0.049 | 69.3 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 0.067 | 301.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 0.079 | 277.9 |
GaP (mp-2490) | <1 0 0> | <1 1 0> | 0.082 | 150.6 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 0.085 | 138.5 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 0.089 | 304.4 |
Si (mp-149) | <1 0 0> | <1 1 0> | 0.091 | 150.6 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 0.091 | 347.9 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 0.097 | 173.9 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 0.098 | 150.6 |
TbScO3 (mp-31119) | <1 0 1> | <1 1 1> | 0.098 | 277.9 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 0> | 0.100 | 226.0 |
CsI (mp-614603) | <1 1 0> | <1 0 0> | 0.110 | 87.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.115 | 304.4 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 0.124 | 260.9 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.126 | 161.7 |
Mg (mp-153) | <1 1 1> | <1 1 0> | 0.130 | 150.6 |
CaF2 (mp-2741) | <1 0 0> | <1 1 0> | 0.139 | 150.6 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 0.143 | 347.9 |
TiO2 (mp-390) | <1 1 0> | <1 0 1> | 0.146 | 207.8 |
Mg (mp-153) | <0 0 1> | <1 1 0> | 0.151 | 226.0 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 0.177 | 87.0 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.184 | 347.9 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 0> | 0.187 | 43.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.193 | 226.0 |
CaF2 (mp-2741) | <1 1 0> | <1 0 0> | 0.197 | 43.5 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 1> | 0.203 | 69.3 |
C (mp-48) | <1 0 0> | <1 0 0> | 0.219 | 173.9 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.220 | 304.4 |
C (mp-48) | <1 1 0> | <1 0 0> | 0.231 | 304.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.233 | 215.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.233 | 161.7 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 0.245 | 215.6 |
C (mp-66) | <1 1 0> | <1 0 0> | 0.255 | 347.9 |
TiO2 (mp-390) | <1 0 0> | <1 1 1> | 0.259 | 185.3 |
GdScO3 (mp-5690) | <1 0 1> | <1 1 1> | 0.271 | 277.9 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 0.279 | 43.5 |
NdGaO3 (mp-3196) | <1 1 0> | <1 1 0> | 0.279 | 301.3 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 1> | 0.281 | 207.8 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.311 | 161.7 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 0.319 | 43.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 0.329 | 43.5 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.335 | 161.7 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 0.338 | 43.5 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.385 | 215.6 |
WS2 (mp-224) | <1 0 0> | <1 0 1> | 0.399 | 138.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
276 | 106 | 61 | 0 | 0 | 0 |
106 | 276 | 61 | 0 | 0 | 0 |
61 | 61 | 269 | 0 | 0 | 0 |
0 | 0 | 0 | 80 | 0 | 0 |
0 | 0 | 0 | 0 | 80 | 0 |
0 | 0 | 0 | 0 | 0 | 85 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.4 | -1.5 | -0.6 | 0 | 0 | 0 |
-1.5 | 4.4 | -0.6 | 0 | 0 | 0 |
-0.6 | -0.6 | 4 | 0 | 0 | 0 |
0 | 0 | 0 | 12.6 | 0 | 0 |
0 | 0 | 0 | 0 | 12.6 | 0 |
0 | 0 | 0 | 0 | 0 | 11.8 |
Shear Modulus GV88 GPa |
Bulk Modulus KV142 GPa |
Shear Modulus GR87 GPa |
Bulk Modulus KR141 GPa |
Shear Modulus GVRH88 GPa |
Bulk Modulus KVRH141 GPa |
Elastic Anisotropy0.10 |
Poisson's Ratio0.24 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hf_pv Si |
Final Energy/Atom-9.0023 eV |
Corrected Energy-144.0363 eV
-144.0363 eV = -144.0363 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)