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 / Atom0.121 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.121 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. |
Density5.08 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToGe |
Band Gap0.086 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.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 99.4 |
C (mp-48) | <1 1 1> | <0 0 1> | 227.2 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 216.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 108.3 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 214.0 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 244.5 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 234.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 162.4 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 227.2 |
BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 195.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 269.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 297.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 269.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 189.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 328.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 244.9 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 195.9 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 213.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 269.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 162.4 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 227.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 81.2 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 297.7 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 184.6 |
C (mp-48) | <1 0 0> | <1 1 1> | 244.9 |
C (mp-48) | <1 0 1> | <1 0 0> | 216.5 |
C (mp-48) | <1 1 0> | <0 0 1> | 227.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 99.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 227.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 56.8 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 244.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 284.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 56.8 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 281.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 269.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 244.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 243.6 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 255.6 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 195.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 216.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 227.2 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 275.1 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 234.4 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 0> | 234.4 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 326.6 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 127.8 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 1> | 91.7 |
CdWO4 (mp-19387) | <1 1 1> | <1 0 1> | 152.8 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 135.3 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 187.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
127 | 32 | 17 | 0 | 0 | 0 |
32 | 127 | 17 | 0 | 0 | 0 |
17 | 17 | 147 | 0 | 0 | 0 |
0 | 0 | 0 | 37 | 0 | 0 |
0 | 0 | 0 | 0 | 37 | 0 |
0 | 0 | 0 | 0 | 0 | 48 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.5 | -2 | -0.7 | 0 | 0 | 0 |
-2 | 8.5 | -0.7 | 0 | 0 | 0 |
-0.7 | -0.7 | 7 | 0 | 0 | 0 |
0 | 0 | 0 | 26.9 | 0 | 0 |
0 | 0 | 0 | 0 | 26.9 | 0 |
0 | 0 | 0 | 0 | 0 | 21 |
Shear Modulus GV47 GPa |
Bulk Modulus KV59 GPa |
Shear Modulus GR45 GPa |
Bulk Modulus KR59 GPa |
Shear Modulus GVRH46 GPa |
Bulk Modulus KVRH59 GPa |
Elastic Anisotropy0.21 |
Poisson's Ratio0.19 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BeSiN2 (mp-7913) | 0.0680 | 0.000 | 3 |
LiInSe2 (mp-20310) | 0.0987 | 0.001 | 3 |
ZnSnN2 (mp-1029469) | 0.0744 | 0.000 | 3 |
Zn2SbN3 (mp-1029334) | 0.1447 | 0.004 | 3 |
Cu3AsS4 (mp-3345) | 0.1664 | 0.000 | 3 |
CoCu2SiS4 (mp-556830) | 0.2894 | 0.065 | 4 |
Li2ZnSnS4 (mp-555186) | 0.1839 | 0.000 | 4 |
ZnGaNO (mp-558481) | 0.2893 | 0.058 | 4 |
ZnCu2GeS4 (mp-6408) | 0.2828 | 0.000 | 4 |
CoCu2SiS4 (mp-11769) | 0.2855 | 0.065 | 4 |
GaP (mp-8882) | 0.0041 | 0.010 | 2 |
GaAs (mp-8883) | 0.0040 | 0.012 | 2 |
CuI (mp-569346) | 0.0057 | 0.009 | 2 |
ZnTe (mp-8884) | 0.0082 | 0.005 | 2 |
SiGe (mp-978534) | 0.0035 | 0.037 | 2 |
Si (mp-165) | 0.0105 | 0.011 | 1 |
C (mp-569517) | 0.2430 | 0.145 | 1 |
C (mp-611426) | 0.2111 | 0.146 | 1 |
C (mp-47) | 0.0206 | 0.162 | 1 |
Ge (mp-1091415) | 0.2262 | 0.008 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ge_d |
Final Energy/Atom-4.4970 eV |
Corrected Energy-17.9879 eV
Uncorrected energy = -17.9879 eV
Corrected energy = -17.9879 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)