Final Magnetic Moment0.098 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-0.667 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.009 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. |
Density7.48 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZr5Sb3 |
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*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | -0.470 | 251.2 |
WSe2 (mp-1821) | <1 0 0> | <0 0 1> | -0.413 | 251.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | -0.302 | 313.9 |
SiC (mp-7631) | <1 0 1> | <1 0 1> | -0.236 | 239.6 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | -0.214 | 239.6 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | -0.124 | 313.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | -0.105 | 313.9 |
Ag (mp-124) | <1 1 1> | <1 0 1> | -0.081 | 239.6 |
Au (mp-81) | <1 1 1> | <1 0 1> | -0.052 | 239.6 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 1> | -0.002 | 106.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.001 | 62.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 0.006 | 313.9 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 0.019 | 256.6 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 0.028 | 313.9 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.033 | 62.8 |
Al (mp-134) | <1 0 0> | <1 1 1> | 0.055 | 212.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 0.063 | 212.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.069 | 251.2 |
LaF3 (mp-905) | <1 0 0> | <1 1 1> | 0.071 | 106.1 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.073 | 148.1 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.076 | 197.5 |
GdScO3 (mp-5690) | <1 0 1> | <1 1 0> | 0.089 | 171.1 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 0.119 | 239.6 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.125 | 246.9 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.130 | 246.9 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.131 | 246.9 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 0.135 | 246.9 |
BN (mp-984) | <0 0 1> | <1 0 1> | 0.142 | 239.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 0.142 | 345.6 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.151 | 251.2 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.164 | 256.6 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 1> | 0.173 | 239.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.197 | 98.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.197 | 98.8 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 0.213 | 251.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 0.219 | 246.9 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.222 | 98.8 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.241 | 246.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 0.241 | 345.6 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.241 | 246.9 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 0.245 | 197.5 |
BN (mp-984) | <1 1 1> | <1 0 0> | 0.245 | 345.6 |
TePb (mp-19717) | <1 0 0> | <1 1 1> | 0.264 | 212.2 |
TbScO3 (mp-31119) | <1 0 1> | <1 1 0> | 0.269 | 171.1 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.270 | 197.5 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 0.272 | 159.8 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 0.290 | 197.5 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.302 | 256.6 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 0> | 0.314 | 246.9 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.327 | 62.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
126 | 145 | 48 | 0 | 0 | 0 |
145 | 126 | 48 | 0 | 0 | 0 |
48 | 48 | 210 | 0 | 0 | 0 |
0 | 0 | 0 | -3 | 0 | 0 |
0 | 0 | 0 | 0 | -3 | 0 |
0 | 0 | 0 | 0 | 0 | -9 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-25.6 | 29.6 | -0.9 | 0 | 0 | 0 |
29.6 | -25.6 | -0.9 | 0 | 0 | 0 |
-0.9 | -0.9 | 5.2 | 0 | 0 | 0 |
0 | 0 | 0 | -395.6 | 0 | 0 |
0 | 0 | 0 | 0 | -395.6 | 0 |
0 | 0 | 0 | 0 | 0 | -110.3 |
Shear Modulus GV12 GPa |
Bulk Modulus KV105 GPa |
Shear Modulus GR-5 GPa |
Bulk Modulus KR105 GPa |
Shear Modulus GVRH4 GPa |
Bulk Modulus KVRH105 GPa |
Elastic Anisotropy-17.04 |
Poisson's Ratio0.48 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv Sb |
Final Energy/Atom-7.5575 eV |
Corrected Energy-120.9196 eV
-120.9196 eV = -120.9196 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)