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-1.569 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density2.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.935 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 |
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] |
---|---|---|---|---|
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.000 | 182.3 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.000 | 182.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.000 | 15.2 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.000 | 197.5 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.001 | 45.6 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 0.001 | 197.5 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 0.003 | 142.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 0.004 | 227.9 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 0.004 | 228.1 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 0.004 | 227.9 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 0.005 | 227.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.005 | 197.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.005 | 197.5 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 0.006 | 285.1 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 0.006 | 246.9 |
CsI (mp-614603) | <1 1 1> | <0 0 1> | 0.007 | 106.3 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 0.007 | 227.9 |
Al (mp-134) | <1 1 0> | <1 0 1> | 0.007 | 161.5 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.008 | 197.5 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.010 | 296.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 0.010 | 161.5 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.010 | 197.5 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 0.011 | 182.3 |
BaTiO3 (mp-5986) | <1 1 1> | <1 1 0> | 0.012 | 345.7 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.014 | 197.5 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 0.014 | 32.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.014 | 15.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.014 | 171.1 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 0.014 | 51.7 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 0.015 | 49.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 0.015 | 28.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 0.016 | 355.4 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 0.017 | 285.1 |
Si (mp-149) | <1 0 0> | <1 0 1> | 0.017 | 355.4 |
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 0.018 | 228.1 |
Fe2O3 (mp-24972) | <1 0 1> | <1 0 1> | 0.019 | 226.2 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 0.019 | 290.8 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 1> | 0.022 | 193.8 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 0.022 | 142.6 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.023 | 60.8 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.024 | 60.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.024 | 319.0 |
WSe2 (mp-1821) | <1 0 1> | <1 0 1> | 0.026 | 258.5 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 1> | 0.027 | 258.5 |
GdScO3 (mp-5690) | <1 1 0> | <1 1 1> | 0.027 | 258.4 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 0.028 | 227.9 |
Al2O3 (mp-1143) | <1 0 1> | <1 1 0> | 0.028 | 197.6 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 0.028 | 129.2 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 0.029 | 256.6 |
NaCl (mp-22862) | <1 0 0> | <1 1 1> | 0.029 | 258.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
30 | 15 | 9 | 0 | 0 | 0 |
15 | 30 | 9 | 0 | 0 | 0 |
9 | 9 | 31 | 0 | 0 | 0 |
0 | 0 | 0 | 7 | 0 | 0 |
0 | 0 | 0 | 0 | 7 | 0 |
0 | 0 | 0 | 0 | 0 | 7 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
46.5 | -21.2 | -7.7 | 0 | 0 | 0 |
-21.2 | 46.5 | -7.7 | 0 | 0 | 0 |
-7.7 | -7.7 | 36.8 | 0 | 0 | 0 |
0 | 0 | 0 | 141 | 0 | 0 |
0 | 0 | 0 | 0 | 141 | 0 |
0 | 0 | 0 | 0 | 0 | 135.3 |
Shear Modulus GV8 GPa |
Bulk Modulus KV18 GPa |
Shear Modulus GR8 GPa |
Bulk Modulus KR18 GPa |
Shear Modulus GVRH8 GPa |
Bulk Modulus KVRH18 GPa |
Elastic Anisotropy0.19 |
Poisson's Ratio0.30 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.10131 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.10131 | 0.00000 | 0.00000 |
0.11563 | 0.11563 | -0.24525 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.29477 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
-1.00000 |
-0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.72 | 0.00 | 0.00 |
0.00 | 2.72 | 0.00 |
0.00 | 0.00 | 2.75 |
Dielectric Tensor εij (total) |
||
---|---|---|
4.76 | 0.00 | -0.00 |
0.00 | 4.76 | 0.00 |
-0.00 | 0.00 | 4.97 |
Polycrystalline dielectric constant
εpoly∞
2.73
|
Polycrystalline dielectric constant
εpoly
4.83
|
Refractive Index n1.65 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BeSiN2 (mp-7913) | 0.0570 | 0.000 | 3 |
LiInSe2 (mp-20310) | 0.1016 | 0.001 | 3 |
MgSnN2 (mp-1029791) | 0.1273 | 0.000 | 3 |
ZnSnN2 (mp-1029469) | 0.0545 | 0.000 | 3 |
Zn2SbN3 (mp-1029334) | 0.1387 | 0.004 | 3 |
LiCo7O7F (mp-764039) | 0.2944 | 0.061 | 4 |
Li2ZnSnS4 (mp-555186) | 0.1908 | 0.000 | 4 |
ZnGaNO (mp-558481) | 0.2784 | 0.058 | 4 |
ZnGa3N3O (mp-555777) | 0.3084 | 0.025 | 4 |
ZnCu2GeS4 (mp-6408) | 0.3260 | 0.000 | 4 |
LiI (mp-570935) | 0.0041 | 0.000 | 2 |
GaN (mp-804) | 0.0094 | 0.000 | 2 |
CdS (mp-672) | 0.0116 | 0.000 | 2 |
MgTe (mp-1039) | 0.0043 | 0.000 | 2 |
YMg (mp-1094902) | 0.0110 | 1.330 | 2 |
Ge (mp-1007760) | 0.0560 | 0.121 | 1 |
Si (mp-165) | 0.0653 | 0.011 | 1 |
C (mp-611426) | 0.2459 | 0.146 | 1 |
C (mp-47) | 0.0738 | 0.162 | 1 |
Ge (mp-1091415) | 0.2563 | 0.008 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Br |
Final Energy/Atom-3.3418 eV |
Corrected Energy-14.4351 eV
Uncorrected energy = -13.3671 eV
Composition-based energy adjustment (-0.534 eV/atom x 2.0 atoms) = -1.0680 eV
Corrected energy = -14.4351 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)