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 / Atom0.011 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. |
Density10.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTl + TlPb |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 0 1> | 227.8 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 139.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 182.2 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 120.6 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 249.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 120.6 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 249.7 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 182.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 318.9 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 227.8 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 209.0 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 166.5 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 201.1 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 303.8 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 201.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 120.6 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 139.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 318.9 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 227.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 241.3 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 273.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 160.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 160.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 227.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 303.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 160.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 281.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 45.6 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 201.1 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 160.9 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 227.8 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 281.5 |
TePb (mp-19717) | <1 1 0> | <1 1 1> | 249.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 241.3 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 209.0 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 160.9 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 281.5 |
YVO4 (mp-19133) | <1 1 0> | <1 1 1> | 249.7 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 303.8 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 303.8 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 227.8 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 227.8 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 249.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 318.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 136.7 |
BN (mp-984) | <1 0 0> | <1 0 1> | 303.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 318.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 45.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 182.2 |
MoS2 (mp-1434) | <1 1 0> | <1 0 0> | 120.6 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.3754 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.1998 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.4081 | 0.193 | 4 |
MgCd (mp-1039136) | 0.0657 | 0.092 | 2 |
Ce3Mg (mp-1039470) | 0.0603 | 0.137 | 2 |
TmHg3 (mp-865327) | 0.0684 | 0.000 | 2 |
YHg3 (mp-30726) | 0.0633 | 0.000 | 2 |
MgSn5 (mp-1094229) | 0.0613 | 0.054 | 2 |
Er (mp-99) | 0.1264 | 0.010 | 1 |
Dy (mp-88) | 0.1354 | 0.019 | 1 |
Y (mp-112) | 0.1354 | 0.003 | 1 |
Ho (mp-144) | 0.1264 | 0.014 | 1 |
Tm (mp-143) | 0.1318 | 0.003 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tl_d Pb_d |
Final Energy/Atom-2.6886 eV |
Corrected Energy-21.5085 eV
-21.5085 eV = -21.5085 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)