Final Magnetic Moment0.119 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-0.082 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.056 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. |
Density9.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAcHg3 + Ac |
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 1 1> | <1 1 1> | 282.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 206.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 136.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 205.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 157.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 236.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 205.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 136.6 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 236.7 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 282.5 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 227.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 136.6 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 236.7 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 315.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 205.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 136.6 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 136.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 154.2 |
BN (mp-984) | <1 0 0> | <1 0 0> | 136.6 |
BN (mp-984) | <1 1 0> | <0 0 1> | 102.8 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 227.7 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 257.0 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 205.6 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 227.7 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 257.0 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 236.7 |
C (mp-66) | <1 1 1> | <0 0 1> | 154.2 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 236.7 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 227.7 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 282.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 205.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 51.4 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 236.7 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 282.5 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 227.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 154.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 205.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 227.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 182.2 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 68.7 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 282.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 205.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 205.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 273.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 257.0 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 273.3 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 227.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 205.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 51.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 51.4 |
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 |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.7267 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.5033 | 0.057 | 4 |
Nd3Ag (mp-973965) | 0.0519 | 0.151 | 2 |
Tb3Si (mp-972310) | 0.0907 | 0.195 | 2 |
Sm3Zn (mp-982044) | 0.0970 | 0.117 | 2 |
Sr3As (mp-971740) | 0.0227 | 0.378 | 2 |
Sm3Al (mp-979266) | 0.0583 | 0.016 | 2 |
Cr8Ni50Mo17 (mp-766895) | 0.6096 | 0.027 | 3 |
TiAgHg2 (mp-30341) | 0.6091 | 0.138 | 3 |
InCuPt2 (mp-639659) | 0.6112 | 0.001 | 3 |
Cr11Ni40Mo9 (mp-766580) | 0.5943 | 0.019 | 3 |
Zn2CuAu (mp-12759) | 0.3710 | 0.000 | 3 |
Er (mp-99) | 0.5344 | 0.000 | 1 |
K (mp-972981) | 0.4878 | 0.002 | 1 |
Ho (mp-144) | 0.5336 | 0.000 | 1 |
Tl (mp-972351) | 0.4811 | 0.014 | 1 |
Hg (mp-569360) | 0.4872 | 0.002 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points80 |
U Values-- |
PseudopotentialsVASP PAW: Ac Hg |
Final Energy/Atom-3.2374 eV |
Corrected Energy-25.8996 eV
-25.8996 eV = -25.8996 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)