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-0.280 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density5.33 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAgI |
Band Gap1.396 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 MauguinP63mc [186] |
HallP 6c 2c |
Point Group6mm |
Crystal Systemhexagonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|---|
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.000 | 249.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.000 | 76.9 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 0.002 | 57.7 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 0.008 | 251.1 |
ZnO (mp-2133) | <1 0 0> | <1 0 1> | 0.008 | 122.1 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 1> | 0.011 | 325.5 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.011 | 186.4 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.014 | 57.7 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.014 | 57.7 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.016 | 186.4 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.017 | 57.7 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.021 | 179.3 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.023 | 248.5 |
LiAlO2 (mp-3427) | <1 1 1> | <0 0 1> | 0.023 | 269.0 |
YVO4 (mp-19133) | <1 1 1> | <1 1 0> | 0.024 | 248.5 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.024 | 76.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 0.026 | 284.8 |
ZrO2 (mp-2858) | <1 0 1> | <1 1 1> | 0.027 | 130.0 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 0.028 | 322.8 |
Ni (mp-23) | <1 0 0> | <1 0 1> | 0.028 | 284.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.029 | 57.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.029 | 134.5 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.030 | 365.1 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.032 | 76.9 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.033 | 186.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.035 | 76.9 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 0.035 | 179.3 |
TeO2 (mp-2125) | <1 1 0> | <1 1 1> | 0.036 | 195.1 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 1> | 0.036 | 325.1 |
Cu (mp-30) | <1 1 0> | <1 0 1> | 0.037 | 203.4 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 0.039 | 307.5 |
ZnO (mp-2133) | <1 1 1> | <1 0 1> | 0.040 | 284.8 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 0.044 | 365.1 |
WSe2 (mp-1821) | <0 0 1> | <1 0 1> | 0.045 | 203.4 |
Mg (mp-153) | <1 0 1> | <1 0 1> | 0.045 | 284.8 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 1> | 0.046 | 203.4 |
ZrO2 (mp-2858) | <0 1 0> | <1 1 0> | 0.047 | 248.5 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 0.047 | 322.8 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 0.048 | 325.1 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 0.048 | 307.5 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.048 | 134.5 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 1> | 0.049 | 260.1 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 0.049 | 76.9 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 1> | 0.049 | 203.4 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 0> | 0.050 | 286.9 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 1> | 0.050 | 325.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 0.051 | 65.0 |
ZrO2 (mp-2858) | <1 1 -1> | <1 0 0> | 0.053 | 322.8 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.054 | 153.7 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 0.056 | 284.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
34 | 23 | 18 | 0 | 0 | 0 |
23 | 34 | 18 | 0 | 0 | 0 |
18 | 18 | 38 | 0 | 0 | 0 |
0 | 0 | 0 | 5 | 0 | 0 |
0 | 0 | 0 | 0 | 5 | 0 |
0 | 0 | 0 | 0 | 0 | 5 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
58.2 | -33.5 | -11.7 | 0 | 0 | 0 |
-33.5 | 58.2 | -11.7 | 0 | 0 | 0 |
-11.7 | -11.7 | 37.4 | 0 | 0 | 0 |
0 | 0 | 0 | 195.1 | 0 | 0 |
0 | 0 | 0 | 0 | 195.1 | 0 |
0 | 0 | 0 | 0 | 0 | 183.4 |
Shear Modulus GV6 GPa |
Bulk Modulus KV25 GPa |
Shear Modulus GR6 GPa |
Bulk Modulus KR25 GPa |
Shear Modulus GVRH6 GPa |
Bulk Modulus KVRH25 GPa |
Elastic Anisotropy0.37 |
Poisson's Ratio0.39 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.09337 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.09337 | 0.00000 | 0.00000 |
-0.12496 | -0.12496 | 0.19526 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.26336 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
0.00000 |
-1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.98 | -0.00 | 0.00 |
-0.00 | 4.98 | 0.00 |
0.00 | 0.00 | 4.95 |
Dielectric Tensor εij (total) |
||
---|---|---|
7.07 | -0.00 | -0.00 |
-0.00 | 7.07 | -0.00 |
-0.00 | -0.00 | 7.43 |
Polycrystalline dielectric constant
εpoly∞
4.97
|
Polycrystalline dielectric constant
εpoly
7.19
|
Refractive Index n2.23 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BeSiN2 (mp-7913) | 0.0896 | 0.000 | 3 |
LiInSe2 (mp-20310) | 0.1241 | 0.001 | 3 |
MgSnN2 (mp-1029791) | 0.0729 | 0.000 | 3 |
ZnSnN2 (mp-1029469) | 0.0819 | 0.000 | 3 |
Zn2SbN3 (mp-1029334) | 0.1350 | 0.004 | 3 |
LiCo7O7F (mp-764039) | 0.2472 | 0.061 | 4 |
LiCo5O5F (mp-764225) | 0.2800 | 0.069 | 4 |
Li2ZnSnS4 (mp-555186) | 0.1985 | 0.000 | 4 |
ZnGaNO (mp-558481) | 0.2621 | 0.058 | 4 |
ZnGa3N3O (mp-555777) | 0.2890 | 0.025 | 4 |
CuH (mp-24093) | 0.0201 | 0.062 | 2 |
MnS (mp-2562) | 0.0090 | 0.810 | 2 |
InN (mp-22205) | 0.0047 | 0.000 | 2 |
ZnO (mp-2133) | 0.0046 | 0.000 | 2 |
AgH (mp-1096804) | 0.0177 | 0.134 | 2 |
Ge (mp-1007760) | 0.1208 | 0.121 | 1 |
Si (mp-165) | 0.1279 | 0.011 | 1 |
C (mp-611426) | 0.2914 | 0.146 | 1 |
C (mp-47) | 0.1343 | 0.162 | 1 |
Ge (mp-1091415) | 0.2981 | 0.008 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ag I |
Final Energy/Atom-2.4582 eV |
Corrected Energy-10.5907 eV
Uncorrected energy = -9.8327 eV
Composition-based energy adjustment (-0.379 eV/atom x 2.0 atoms) = -0.7580 eV
Corrected energy = -10.5907 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)