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-0.402 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. |
Density11.85 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 139.8 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 139.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 163.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 139.8 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 219.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 286.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 163.8 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 146.2 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 163.8 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 174.7 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 242.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 323.0 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 302.6 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 219.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 204.8 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 314.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 139.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 286.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 314.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 269.2 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 219.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 139.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 163.8 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 174.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 279.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 146.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 69.9 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 314.5 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 209.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 174.7 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 104.8 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 279.5 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 286.7 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 244.6 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 244.6 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 69.9 |
YVO4 (mp-19133) | <1 1 1> | <1 1 0> | 242.1 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 286.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 122.9 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 219.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 204.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 204.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 122.9 |
BN (mp-984) | <1 0 0> | <1 1 1> | 292.3 |
BN (mp-984) | <1 1 0> | <1 0 1> | 269.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 163.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 163.8 |
BN (mp-984) | <0 0 1> | <1 0 0> | 174.7 |
BN (mp-984) | <1 0 1> | <1 0 0> | 244.6 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 69.9 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaCeMg6 (mp-1099118) | 0.2324 | 0.146 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.5775 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.4247 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.5404 | 0.193 | 4 |
GdCd3 (mp-22138) | 0.0978 | 0.000 | 2 |
TbCd3 (mp-30498) | 0.0855 | 0.003 | 2 |
CeHg3 (mp-862668) | 0.0768 | 0.000 | 2 |
LaHg3 (mp-862332) | 0.0789 | 0.000 | 2 |
ThHg3 (mp-30724) | 0.0184 | 0.000 | 2 |
Cr (mp-89) | 0.3365 | 0.420 | 1 |
Tl (mp-972351) | 0.2939 | 0.000 | 1 |
Hg (mp-569360) | 0.3697 | 0.001 | 1 |
Ce (mp-20736) | 0.3520 | 0.097 | 1 |
Ho (mp-144) | 0.3861 | 0.014 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pr_3 Hg |
Final Energy/Atom-1.8254 eV |
Corrected Energy-14.6032 eV
-14.6032 eV = -14.6032 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)