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-0.457 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density7.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHgS |
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 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 187.3 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 147.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 15.6 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 29.5 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 33.4 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 51.1 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 53.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 109.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 176.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 206.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 187.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 234.1 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 213.6 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 166.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 109.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 300.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 202.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 88.4 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 266.9 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 300.2 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 234.1 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 267.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 233.5 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 233.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 156.1 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 320.4 |
YVO4 (mp-19133) | <1 0 1> | <1 1 1> | 213.6 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 265.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 327.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 202.9 |
TePb (mp-19717) | <1 0 0> | <1 1 1> | 213.6 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 306.4 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 296.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 62.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 117.9 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 255.3 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 266.9 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 320.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 140.5 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 324.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 88.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 124.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 202.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 62.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 249.7 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 102.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 235.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 156.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 202.9 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 204.2 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BeSiN2 (mp-7913) | 0.0620 | 0.000 | 3 |
LiInSe2 (mp-20310) | 0.1032 | 0.001 | 3 |
MgSnN2 (mp-1029791) | 0.1510 | 0.000 | 3 |
ZnSnN2 (mp-1029469) | 0.0636 | 0.000 | 3 |
Zn2SbN3 (mp-1029334) | 0.1463 | 0.004 | 3 |
LiCo7O7F (mp-764039) | 0.3138 | 0.061 | 4 |
Li2ZnSnS4 (mp-555186) | 0.1929 | 0.000 | 4 |
ZnGaNO (mp-558481) | 0.2869 | 0.058 | 4 |
ZnCu2GeS4 (mp-6408) | 0.3117 | 0.000 | 4 |
CoCu2SiS4 (mp-11769) | 0.3143 | 0.065 | 4 |
SiC (mp-7140) | 0.0077 | 0.004 | 2 |
MgGa (mp-1094992) | 0.0064 | 0.664 | 2 |
CdTe (mp-12779) | 0.0097 | 0.003 | 2 |
ZnS (mp-560588) | 0.0133 | 0.003 | 2 |
InP (mp-966800) | 0.0083 | 0.004 | 2 |
Ge (mp-1007760) | 0.0348 | 0.121 | 1 |
Si (mp-165) | 0.0449 | 0.011 | 1 |
C (mp-611426) | 0.2315 | 0.146 | 1 |
C (mp-47) | 0.0527 | 0.162 | 1 |
Ge (mp-1091415) | 0.2439 | 0.008 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hg S |
Final Energy/Atom-2.3453 eV |
Corrected Energy-10.7083 eV
-10.7083 eV = -9.3814 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)
|
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)