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 / Atom0.013 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.013 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. |
Density2.28 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSi |
Band Gap0.514 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/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
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] |
---|---|---|---|---|
MgAl2O4 (mp-3536) | <1 1 1> | <0 0 1> | 0.000 | 115.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.000 | 89.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.002 | 51.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.002 | 205.4 |
InP (mp-20351) | <1 0 0> | <1 1 1> | 0.004 | 177.4 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.015 | 38.5 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.016 | 38.5 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 0.025 | 98.0 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.026 | 89.9 |
ZrO2 (mp-2858) | <0 0 1> | <1 1 1> | 0.028 | 221.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.032 | 38.5 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.034 | 244.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.035 | 122.6 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 0.042 | 138.4 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.044 | 244.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.045 | 115.6 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.046 | 308.2 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.047 | 308.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 0.049 | 51.4 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.049 | 89.9 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.049 | 115.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.050 | 115.6 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.053 | 166.9 |
Si (mp-149) | <1 1 1> | <0 0 1> | 0.054 | 51.4 |
WS2 (mp-224) | <1 0 0> | <1 0 0> | 0.056 | 269.6 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 0.066 | 269.6 |
YAlO3 (mp-3792) | <1 1 0> | <1 1 1> | 0.069 | 221.8 |
SiC (mp-7631) | <1 0 1> | <1 0 1> | 0.082 | 332.0 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 1> | 0.088 | 249.0 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 0.094 | 321.0 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 0.095 | 321.0 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 0.098 | 205.4 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.115 | 115.6 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 0.118 | 89.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.124 | 254.7 |
LiAlO2 (mp-3427) | <0 0 1> | <1 1 1> | 0.126 | 221.8 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 0.128 | 308.2 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 1> | 0.131 | 304.4 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.146 | 318.6 |
Fe2O3 (mp-24972) | <1 0 1> | <1 0 1> | 0.151 | 221.4 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 0.151 | 269.6 |
MgO (mp-1265) | <1 0 0> | <1 0 1> | 0.152 | 304.4 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 0.154 | 333.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 0.162 | 249.0 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.167 | 89.9 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 0.168 | 266.1 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 0.176 | 269.6 |
PbS (mp-21276) | <1 0 0> | <1 1 1> | 0.179 | 177.4 |
ZrO2 (mp-2858) | <1 1 1> | <1 0 1> | 0.179 | 304.4 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 1> | 0.183 | 276.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
182 | 49 | 34 | 0 | 0 | 0 |
49 | 182 | 34 | 0 | 0 | 0 |
34 | 34 | 203 | 0 | 0 | 0 |
0 | 0 | 0 | 49 | 0 | 0 |
0 | 0 | 0 | 0 | 49 | 0 |
0 | 0 | 0 | 0 | 0 | 67 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6 | -1.5 | -0.8 | 0 | 0 | 0 |
-1.5 | 6 | -0.8 | 0 | 0 | 0 |
-0.8 | -0.8 | 5.2 | 0 | 0 | 0 |
0 | 0 | 0 | 20.4 | 0 | 0 |
0 | 0 | 0 | 0 | 20.4 | 0 |
0 | 0 | 0 | 0 | 0 | 15 |
Shear Modulus GV63 GPa |
Bulk Modulus KV89 GPa |
Shear Modulus GR60 GPa |
Bulk Modulus KR89 GPa |
Shear Modulus GVRH62 GPa |
Bulk Modulus KVRH89 GPa |
Elastic Anisotropy0.22 |
Poisson's Ratio0.22 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
12.07 | 0.00 | 0.00 |
0.00 | 12.46 | 0.00 |
0.00 | 0.00 | 13.72 |
Dielectric Tensor εij (total) |
||
---|---|---|
12.07 | 0.00 | 0.00 |
0.00 | 12.46 | 0.00 |
0.00 | 0.00 | 13.72 |
Polycrystalline dielectric constant
εpoly∞
12.75
|
Polycrystalline dielectric constant
εpoly
12.75
|
Refractive Index n3.57 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BeSiN2 (mp-7913) | 0.0719 | 0.000 | 3 |
LiInSe2 (mp-20310) | 0.0986 | 0.001 | 3 |
ZnSnN2 (mp-1029469) | 0.0796 | 0.000 | 3 |
Zn2SbN3 (mp-1029334) | 0.1446 | 0.006 | 3 |
Cu3AsS4 (mp-3345) | 0.1590 | 0.000 | 3 |
CoCu2SiS4 (mp-556830) | 0.2815 | 0.065 | 4 |
Li2ZnSnS4 (mp-555186) | 0.1815 | 0.000 | 4 |
ZnCu2GeS4 (mp-6408) | 0.2746 | 0.000 | 4 |
CoCu2SiS4 (mp-11769) | 0.2775 | 0.065 | 4 |
ZnCu2SiTe4 (mp-1078498) | 0.2817 | 0.000 | 4 |
BAs (mp-984718) | 0.0065 | 0.090 | 2 |
GaP (mp-8882) | 0.0143 | 0.011 | 2 |
GaAs (mp-8883) | 0.0109 | 0.015 | 2 |
CuI (mp-569346) | 0.0142 | 0.009 | 2 |
SiGe (mp-978534) | 0.0077 | 0.041 | 2 |
Ge (mp-1007760) | 0.0105 | 0.022 | 1 |
C (mp-569517) | 0.2378 | 0.145 | 1 |
C (mp-611426) | 0.2059 | 0.146 | 1 |
C (mp-47) | 0.0136 | 0.162 | 1 |
Ge (mp-1091415) | 0.2218 | 0.014 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si |
Final Energy/Atom-5.4119 eV |
Corrected Energy-21.6476 eV
-21.6476 eV = -21.6476 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)